Results for:
chemical Classification: Alkane

6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane

Mass-Spectra

Compound Details

Synonymous names
Pseudopinene
Terebenthene
Pseudopinen
Terbenthene
Nopinene
Rosemarel
WTARULDDTDQWMU-UHFFFAOYSA-N
Nopinen
beta-Pinene homopolymer
beta pinene
BETA-PINENE
ss-Pinene
AC1Q2AIT
B-pinene
beta-Pinene resin
PINENE, BETA
AC1L24RF
I943
Piccolyte 115
.beta.-Pinene
beta-Pinene (natural)
P0441
6,6-Dimethyl-2-methylenenorpinane
CHEMBL501351
laevo-.beta.-Pinene
NSC21447
NSC59190
Beta Pinene 95 PF
Beta Pinene PF 85%
Beta Pinene PF 95%
Beta Pinene T 85%
Beta Pinene T 95%
C09882
HSDB 5615
AK113983
BT000141
DTXSID7027049
Jsp001748
L-.beta.-Pinene
LS-3052
NSC406265
OR025387
OR211823
OR213994
SBB061306
CHEBI:50025
DSSTox_CID_7049
( inverted exclamation markA)-b-pinene
6,6-dimethyl-2-methylene-norpinane
AB1006761
AN-18767
AN-23009
DSSTox_GSID_27049
EBD2156726
NSC 21447
NSC-21447
NSC-59190
SC-48739
D-alpha-PINENE, 95%
DSSTox_RID_78293
2(10)-Pinene
AI3-24483
NSC-406265
ST50330587
AKOS004119987
(-)-b-Pinene
4CH-024531
FEMA No. 2903
FT-0604382
FT-0622936
I14-45220
Pin-2(10)-ene
Tox21_200029
127-91-3
9081-94-1
NCGC00248498-01
NCGC00257583-01
(-)-.beta.-Pinene
CAS-127-91-3
EINECS 204-872-5
EINECS 245-424-9
25719-60-2
37203-45-5
39475-62-2
50922-56-0
51273-99-5
55963-81-0
55963-82-1
59828-47-6
59828-48-7
60976-31-0
211108-08-6
(+)-I(2)-Pinene
MolPort-004-956-468
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane
6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane
6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane
(1S)-(-)-b-Pinene
(-)-2(10)-Pinene
Bicyclo[3.1.1]heptane,6-dimethyl-2-methylene-
2,6-Trimethylbicyclo[3.1.1]hept-2-ene
6,6-Dimethyl-2-methylene-bicyclo(3.1.1)heptane
(-)-Pin-2(10)-ene
.beta.-Pinene-(1S)-(-)
(1S)-(-)-.beta.-Pinene
(1S,5S)-2-(10)-Pinene
2,2,6-Trimethylbicyclo(3.1.1)hept-2-ene
Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-
(1)-6,6-Dimethyl-2-methylenebicyclo(3.1.1)heptane
BICYCLO(3.1.1)HEPTANE, 6,6-DIMETHYL-2-METHYLENE-, HOMOPOLYMER
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1] heptane
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane-, (S)-
2(10)-Pinene, (1S,5S)-(-)-
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S)-
Bicyclo(3.1.1)heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-
Bicyclo[3.1.1]heptane, 6,6-dimethyl-2-methylene-, (1S,5S)-
2(10)-Pinene; 6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptane; Pin-2(10)-ene
Microorganism:

Yes

IUPAC name6,6-dimethyl-4-methylidenebicyclo[3.1.1]heptane
SMILESCC1(C2CCC(=C)C1C2)C
InchiInChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3
FormulaC10H16
PubChem ID14896
Molweight136.238
LogP2.86
Atoms26
Bonds27
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationTerpenes Ketones Bicyclo Alkane

mVOC Specific Details

Boiling Point
DegreeReference
166 deg CLide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436
Volatilization
The Henry's Law constant for beta-pinene is estimated as 0.16 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that beta-pinene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 5 days(SRC). beta-Pinene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The volatilization half-life from a model pond is about 340 days when adsorption is considered(3). beta-Pinene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 2.93 mm Hg(4).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; EXAMS II Computer Simulation (1987) (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
Solubility
ALMOST INSOL IN PROPYLENE GLYCOL
Literature: Fenaroli's Handbook of Flavor Ingredients. Volume 2. Edited, translated, and revised by T.E. Furia and N. Bellanca. 2nd ed. Cleveland: The Chemical Rubber Co., 1975., p. 486
Literature: #Soluble in benzene, ethanol and ethyl ether
Literature: Lide, D.R. CRC Handbook of Chemistry and Physics 86TH Edition 2005-2006. CRC Press, Taylor & Francis, Boca Raton, FL 2005, p. 3-436
Literature: #Soluble in alcohol and chloroform
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1283
Literature: #In water, 4.89 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver.3.12. Nov 30, 2004. Available from, as of Sept 24, 2008: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Soil Adsorption
The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.
Literature: The Koc of beta-pinene is estimated as 4,400(SRC), using a log Kow of 4.16(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that beta-pinene is expected to have slight mobility in soil.
Vapor Pressure
PressureReference
2.93 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiAntrodia Cinnamomea ATCC 200183nanaLu et al., 2014
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236nasoilWilkins, 1996
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
BacteriaCollimonas Pratensis TER91narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaStreptomyces Griseusn/aSchulz and Dickschat, 2007
FungiAmanita OvoideaFranceBreheret et al. 1997
FungiGomphidius GlutinosusFranceBreheret et al. 1997
FungiMycena PuraFranceBreheret et al. 1997
FungiSuillus LuteusFranceBreheret et al. 1997
FungiTricholoma CaligatumFranceBreheret et al. 1997
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiAntrodia Cinnamomea ATCC 200183PDAGC/MSYes
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaStreptomyces Griseus Subsp. Griseus DSM 40236Nutrient agar CM3GC/MS
FungiPenicillium Commune PittDG18GC/MS
BacteriaCollimonas Pratensis TER91sand containing artificial root exudatesGC/MSNo
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaStreptomyces Griseusn/an/a
FungiAmanita Ovoideaforest soilsolvent extraction, headspace, GCMSno
FungiGomphidius Glutinosusforest soilsolvent extraction, headspace, GCMSno
FungiMycena Puraforest soilsolvent extraction, headspace, GCMSno
FungiSuillus Luteusforest soilsolvent extraction, headspace, GCMSno
FungiTricholoma Caligatumforest soilsolvent extraction, headspace, GCMSno


Hexylcyclohexane

Mass-Spectra

Compound Details

Synonymous names
Hexylcyclohexane
QHWAQXOSHHKCFK-UHFFFAOYSA-N
n-Hexylcyclohexane
1-Hexylcyclohexane
3-hexylcyclohexane
1-CYCLOHEXYLHEXANE
ACMC-1AIIK
AC1L2FY1
Cyclohexane, hexyl-
Cyclohexane, n-hexyl-
NSC95433
Hexane, 1-cyclohexyl-
LP002687
DTXSID7063398
ZINC1615765
CJ-26096
ANW-75643
KB-52441
ACM4292755
NSC 95433
NSC-95433
ZINC01615765
C-58108
MFCD00019403
TC-164388
DB-050993
AKOS024332813
FT-0627060
I14-101564
MCULE-5596413302
4292-75-5
4456-99-9
Hexane, 1-cyclohexyl- (8CI)
EINECS 224-294-7
MolPort-003-910-437
InChI=1/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H
Microorganism:

Yes

IUPAC namehexylcyclohexane
SMILESCCCCCCC1CCCCC1
InchiInChI=1S/C12H24/c1-2-3-4-6-9-12-10-7-5-8-11-12/h12H,2-11H2,1H3
FormulaC12H24
PubChem ID20283
Molweight168.324
LogP5.18
Atoms36
Bonds36
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkane alkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS


Octylcyclohexane

Mass-Spectra

Compound Details

Synonymous names
Octylcyclohexane
n-Octylcyclohexane
FBXWCEKQCVOOLT-UHFFFAOYSA-N
1-CYCLOHEXYLOCTANE
AC1L26GR
Cyclohexane, octyl-
ACMC-209efq
O0138
CTK0H9181
Cyclohexane, n-octyl-
Octane, 1-cyclohexyl-
NSC174942
LP001929
DTXSID3061972
ZINC1716101
ANW-22980
MFCD00039464
C-51027
TC-111725
DB-044367
NSC 174942
NSC-174942
AKOS030574082
FT-0633843
I14-91675
1795-15-9
Octane, 1-cyclohexyl- (8CI)
EINECS 217-271-8
Microorganism:

Yes

IUPAC nameoctylcyclohexane
SMILESCCCCCCCCC1CCCCC1
InchiInChI=1S/C14H28/c1-2-3-4-5-6-8-11-14-12-9-7-10-13-14/h14H,2-13H2,1H3
FormulaC14H28
PubChem ID15712
Molweight196.378
LogP6.07
Atoms42
Bonds42
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkane alkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPedobacter Sp. V48narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPedobacter Sp. V48sand containing artificial root exudatesGC/MSNo
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo


Nonylcyclohexane

Mass-Spectra

Compound Details

Synonymous names
Nonylcyclohexane
N-NONYLCYCLOHEXANE
CLMFECCMAVQYQA-UHFFFAOYSA-N
CLMFECCMAVQYQA-UHFFFAOYSA-
1-Cyclohexylnonane
Cyclohexane, nonyl-
AC1L2AX2
N0379
DTXSID5062685
LP001937
ACMC-2097c7
ZINC2522715
ANW-13781
C-46337
MFCD00058955
TC-102526
I14-106789
2883-02-5
EINECS 220-739-4
InChI=1/C15H30/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h15H,2-14H2,1H3
Microorganism:

Yes

IUPAC namenonylcyclohexane
SMILESCCCCCCCCCC1CCCCC1
InchiInChI=1S/C15H30/c1-2-3-4-5-6-7-9-12-15-13-10-8-11-14-15/h15H,2-14H2,1H3
FormulaC15H30
PubChem ID17900
Molweight210.405
LogP6.51
Atoms45
Bonds45
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkane alkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaCollimonas Pratensis Ter91n/aGarbeva et al., 2013
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331sand supplemented with artificial root exudatesHeadspace trapping/GC-MS
BacteriaCollimonas Pratensis Ter91sand supplemented with artificial root exudatesHeadspace trapping/GC-MS


Chlorobenzene

Mass-Spectra

Compound Details

Synonymous names
chloranylbenzene
Monochloorbenzeen
Monochlorbenzene
Monochlorobenzene
Monochlorobenzol
Monoclorobenzene
Monochlorbenzol
Chloorbenzeen
Chlorbenzene
Chlorobenzen
CHLOROBENZENE
Chlorobenzenu
Chlorobenzol
Clorobenzene
Chlorbenzol
Chlorinated benzenes
Chlorobenzene Mono
MVPPADPHJFYWMZ-UHFFFAOYSA-N
Benzene chloride
Chlorobenzene, analytical standard
Phenyl chloride
chloro benzene
chloro-benzene
PhCl
Benzene, chlorinated
MCB
Tetrosin SP
1-chlorobenzene
3-chlorobenzene
4-chlorobenzene
CHLOROBENZENE, ACS
8CL
AC1L1PYI
Chlorobenzene, HPLC Grade
Monochloorbenzeen [Dutch]
Monoclorobenzene [Italian]
Benzene,chloro-
Monochlorbenzol [German]
Chloorbenzeen [Dutch]
Chlorobenzen [Polish]
CHLOROBENZENE- D5
Chlorobenzene, pharmaceutical secondary standard; traceable to USP
Chlorobenzenu [Czech]
Clorobenzene [Italian]
4-chloro-benzene
Abluton T30
Chlorobenzene, mono-
ACMC-1BUC8
SCHEMBL2044
Benzene, chloro-
HSDB 55
PHENYL, CHLORO-
WLN: GR
Benzene, chloro derivs.
CHEMBL16200
CP 27
LS-18
NSC8433
UN1134
C1948
S0645
X5840
BIDD:ER0289
RP19079
bmse001030
C06990
CCRIS 1357
DSSTox_CID_298
K18102WN1G
ZINC896527
Chlorobenzene, LR, >=99%
DTXSID4020298
IP Carrier T 40
NSC 8433
NSC-8433
OR000352
OR204438
OR260870
OR260871
OR327460
SBB040899
STL282731
UN 1134
ZB015093
A801940
CHEBI:28097
NCI-C54886
PHENYL, 2-CHLORO-
PHENYL, 3-CHLORO-
UNII-K18102WN1G
AN-42914
ANW-15992
Caswell No. 183A
DSSTox_GSID_20298
KB-76052
SC-22605
TRA0015176
TRA0100646
DSSTox_RID_75497
MFCD00000530
ZINC00896527
AI3-07776
Chlorobenzene, anhydrous, 99.8%
Chlorobenzene, ReagentPlus(R), 99%
I P Carrier T 40
RTR-002006
ST50214500
TR-002006
AKOS000120122
EPA Pesticide Chemical Code 056504
I01-1941
J-002203
J-520025
RCRA waste no. U037
Chlorobenzene, ACS reagent, >=99.5%
Chlorobenzene, AR, >=99.5%
FT-0615503
FT-0623633
FT-0652436
FT-0657623
Chlorobenzene, UV HPLC spectroscopic, 99.5%
Chlorobenzene, SAJ special grade, >=99.5%
Tox21_201223
108-90-7
Chlorobenzene, for HPLC, 99.9%
Chlorobenzene, SAJ first grade, >=99.0%
F0001-0183
Chlorobenzene [UN1134] [Flammable liquid]
CHLOROBENZENE,99.5%,EXTRA DRY OVER MOLECULAR SIEVE,ACROSEAL(R)
MCULE-2469021740
NCGC00091678-01
NCGC00091678-02
NCGC00258775-01
CAS-108-90-7
EINECS 203-628-5
EINECS 270-127-6
50717-45-8
68411-45-0
Chlorobenzene [UN1134] [Flammable liquid]
EC 203-628-5
Chlorobenzene, p.a., 99.5%
5773-EP2269986A1
5773-EP2269990A1
5773-EP2269995A1
5773-EP2270004A1
5773-EP2270101A1
5773-EP2270113A1
5773-EP2272813A2
5773-EP2272832A1
5773-EP2272849A1
5773-EP2272935A1
5773-EP2274983A1
5773-EP2275395A2
5773-EP2275403A1
5773-EP2275407A1
5773-EP2275409A1
5773-EP2275411A2
5773-EP2275469A1
5773-EP2279750A1
5773-EP2280001A1
5773-EP2280005A1
5773-EP2281817A1
5773-EP2281821A1
5773-EP2284165A1
5773-EP2284174A1
5773-EP2286811A1
5773-EP2287155A1
5773-EP2287167A1
5773-EP2287940A1
5773-EP2289509A2
5773-EP2289868A1
5773-EP2289884A1
5773-EP2289890A1
5773-EP2289965A1
5773-EP2292592A1
5773-EP2292597A1
5773-EP2292606A1
5773-EP2295414A1
5773-EP2295425A1
5773-EP2295426A1
5773-EP2295427A1
5773-EP2298729A1
5773-EP2298735A1
5773-EP2298745A1
5773-EP2298746A1
5773-EP2298755A1
5773-EP2298756A1
5773-EP2298763A1
5773-EP2298768A1
5773-EP2298770A1
5773-EP2298828A1
5773-EP2301918A1
5773-EP2301924A1
5773-EP2301934A1
5773-EP2301983A1
5773-EP2305649A1
5773-EP2305658A1
5773-EP2305667A2
5773-EP2305673A1
5773-EP2305675A1
5773-EP2305682A1
5773-EP2308838A1
5773-EP2308849A1
5773-EP2308850A1
5773-EP2308857A1
5773-EP2308879A1
5773-EP2308882A1
5773-EP2308926A1
5773-EP2309564A1
5773-EP2309584A1
5773-EP2311804A2
5773-EP2311808A1
5773-EP2311809A1
5773-EP2311811A1
5773-EP2311813A1
5773-EP2311829A1
5773-EP2311834A1
5773-EP2314558A1
5773-EP2314574A1
5773-EP2314577A1
5773-EP2314581A1
5773-EP2371808A1
5773-EP2371831A1
5773-EP2374783A1
5773-EP2374895A1
5773-EP2377610A2
5773-EP2377611A2
5773-EP2377841A1
5773-EP2380568A1
MolPort-000-872-062
37376-EP2311802A1
37376-EP2311803A1
77825-EP2272846A1
77825-EP2277868A1
77825-EP2277869A1
77825-EP2277870A1
77825-EP2284166A1
77825-EP2292608A1
77825-EP2295436A1
77825-EP2298749A1
77825-EP2298769A1
77825-EP2308866A1
77825-EP2371806A1
77825-EP2371807A1
77825-EP2374784A1
77825-EP2374785A1
Chlorobenzene, anhydrous, ZerO2(TM), 99.8%
152544-EP2269986A1
152544-EP2289896A1
152544-EP2289897A1
152544-EP2371831A1
Chlorobenzene, ACS, 99.5% min. 500ml
Chlorobenzene, puriss. p.a., ACS reagent, >=99.5% (GC)
InChI=1/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5
Chlorobenzene, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
Microorganism:

Yes

IUPAC namechlorobenzene
SMILESC1=CC=C(C=C1)Cl
InchiInChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
FormulaC6H5Cl
PubChem ID7964
Molweight112.56
LogP2.58
Atoms12
Bonds12
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkane benzenoids halogenated compounds

mVOC Specific Details

Volatilization
The measured Henry's Law constant for chlorobenzene is 3.11X10-3 atm-cu m/mole at 25 deg C(1). This Henry's Law constant indicates that chlorobenzene is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 3.4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 4.3 days(SRC). Chlorobenzene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Chlorobenzene is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 12 mm Hg(3). Chlorobenzene applied to soil at a uniform concentration of 1 kg/ha at depths of 1 cm and 10 cm underwent 86.5 and 23.4% loss, respectively, in a day; volatilization half-lives of 0.3 and 12.6 days, respectively, were estimated from this data(4). Volatilization half-lives of 13, 21, and 4.6 days were estimated for chlorobenzene using data obtained from an experimental marine mesocosm under simulated winter, spring, and summer conditions, respectively(5). Chlorobenzene was removed within 8 days in sterile pond water incubated in bottles open to the atmosphere(6). Volatilization rates of chlorobenzene from the wastewater-dependent constructed Tres Rios Demonstration Wetlands near Phoenix, AZ ranged from 5.11X10-6 to 8.48X10-6 sec-1, corresponding to a half-life of approximately 9 hours(7). In a closed aerated laboratory system simulating arable soil exposed to 14-C radio-labeled chlorobenzene, analysis of trapped 14-CO2 and 14-C chlorobenzene gas indicated that volatilization was the main loss mechanism with mineralization having minor importance(8).
Literature: (1) Shiu WY, Mackay D; J Chem Eng Data 42: 27-30 (1997) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng., New York, NY: Hemisphere Pub Corp, Vol 3 (1987) (4) Jury WA et al; J Environ Qual 13: 572-9 (1984) (5) Wakeham SG et al; Environ Sci Technol 17: 611-7 (1983) (6) Bouwer EJ; J Environ Eng 115: 741-55 (1989) (7) Keefe SH et al; Environ Sci Technol 38: 2209-26 (2004) (8) Brahushi F et al; Fresenius Environmental Bulletin 11(9a): 599-604 (2002)
Soil Adsorption
Koc values of 313.1 and 146.5 were measured on Captina silt loam (1.49% organic carbon) and McLaurin sandy loam, (0.66% organic carbon), respectively(1). Equilibrium sorption constant (Ks) values of 0.295 and 0.09 were determined in Eustis fine sand (13 g/kg clay, 32 g/kg silt, 955 g/kg sand, 3.9 g/kg organic carbon) and Tampa (6 g/kg clay, 23 g/kg silt, 971 g/kg sand, and 1.3 g/kg organic carbon) soils, respectively(2); corresponding Koc values are 76 and 69(SRC). Equilibrium sorption coefficients of 0.014 and 10.20 were measured on Borden (98% sand, 1% silt, 1% clay, 0.29% organic carbon) and Mt. Lemmon (60.3% sand, 24.0% silt, 15.7% clay, 12.6% organic carbon) soils, respectively(3); corresponding Koc values are 4.8 and 81(SRC). According to a classification scheme(4), these Koc values suggest that chlorobenzene is expected to have moderate to very high mobility in soil(SRC). The sorption isotherm for chlorobenzene onto muck soil (49.0% organic carbon) was linear(5). A Kd value of 166.34 was measured for chlorobenzene using dewatered activated sludge (18% solids) that had been dried and sieved; 3.28% of the chlorobenzene was desorbed during the desorption phase of the experiment(6). Partition coefficients of 0.35, 0.33, and 0.38 were measured for chlorobenzene on primary sludge, mixed liquor solids, and digested sludge, respectively(7). Sorption coefficients of 0.48 and 0.29 were measured on primary sludge and anaerobically digested sludge, respectively(8). Partition coefficients of 48 and 29 were measured in high organic carbon (14.5%) and low organic carbon (3.6%) Sherman Island sediments, respectively(9).
Literature: (1) Walton BT et al; J Environ Qual 21: 552-8 (1992) (2) Brusseau ML; Environ Toxicol Chem 12: 1835-46 (1993) (3) Hu Q et al; Environ Toxicol Chem 14: 1133-40 (1995) (4) Swann RL et al; Res Rev 85: 23 (1983) (5) Sheng G et al; Environ Sci Technol 30: 1553-7 (1996) (6) Selvakumar A, Hsieh HN; Int J Environ Stud 30: 313-9 (1987) (7) Dobbs RA et al; Int Conf Innovative Biol Treat Toxic Wastewaters; Scholze, RJ Jr, eds; pp 585-601 (1987) (8) Dobbs RA et al; Environ Sci Technol 23: 1092-7 (1989) (9) Knezovich JP, Harrison FL; Ecotoxicol Environ Safety 15: 226-41 (1988)
Vapor Pressure
PressureReference
12.0 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCollimonas Fungivorans Ter331n/aGarbeva et al., 2013
BacteriaSerratia Plymuthica PRI-2Cnamaize rhizosphere, NetherlandsGarbeva et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCollimonas Fungivorans Ter331Headspace trapping/GC-MS
BacteriaSerratia Plymuthica PRI-2Csand containing artificial root exudatesGC/MSNo


Octadecane

Mass-Spectra

Compound Details

Synonymous names
OCTADECANE
Octadecan
Oktadekan
RZJRJXONCZWCBN-UHFFFAOYSA-N
Octadecane, analytical standard
stearyl group
n-Octadecane
ACMC-1ASVK
AC1L1XS9
N102P6HAIU
KSC273C7B
UNII-N102P6HAIU
NSC4201
Octadecane, 99%
Octadecane, n-
6494AF
C18H38
S0290
CTK1H3170
O0003
CCRIS 681
UNII-CI87N1IM01 component RZJRJXONCZWCBN-UHFFFAOYSA-N
UNII-J3N6X3YK96 component RZJRJXONCZWCBN-UHFFFAOYSA-N
HSDB 8348
n-OCTADECANE, 97%
LP085908
NSC 4201
NSC-4201
LP007710
SBB061159
DTXSID9047172
CHEBI:32926
SC-81162
AN-21552
ANW-42117
TRA0008902
KB-79522
ZINC59592152
MFCD00009007
LMFA11000581
RTR-020597
AI3-06523
ST51047213
TR-020597
UNII-33822S0M40 component RZJRJXONCZWCBN-UHFFFAOYSA-N
AKOS015903064
I14-19275
593-45-3
MCULE-2392852814
n-Octadecane, technical, 90% 1kg
EINECS 209-790-3
CH3-[CH2]16-CH3
EC 209-790-3
MolPort-002-485-390
Octadecane, purum, >=97.0% (GC)
379E5588-B955-4C35-88E0-21E7DF38DE0E
InChI=1/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H
Microorganism:

Yes

IUPAC nameoctadecane
SMILESCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
FormulaC18H38
PubChem ID11635
Molweight254.502
LogP8.47
Atoms56
Bonds55
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkane alkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for octadecane is estimated as 1.9X10-2 atm-cu m/mole(1) from its vapor pressure, 3.41X10-4 mm Hg(2), and water solubility, 6.0X10-3 mg/L(3). This Henry's Law constant indicates that octadecane is expected to volatilize rapidly from water surfaces(4). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(1) is estimated as 1.7 hours hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(1) is estimated as 6.3 days(SRC). However, adsorption to suspended solids and sediment is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Octadecane has a vapor pressure of 3.41X10-4 mm Hg and exists as a liquid under environmental conditions; therefore, octadecane may volatilize from dry soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 9, 2016: http://www2.epa.gov/tsca-screening-tools (2) Jensen TS; PhD Thesis: Petroleum hydrocarbons: compositional changes during biodegradation and transport in unsaturated soil. Roskilde, Denmark: Ministry of the Environment and Energy, National Environmental Research (1994) (3) Yalkowsky SH, et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press p. 1184 (2010) (4) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (5) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of octadecane is 2.2X10+7(1). According to a classification scheme(2), this Koc value suggests that octadecane is expected to be immobile in soil.
Literature: (1) Jensen TS; PhD Thesis: Petroleum hydrocarbons: compositional changes during biodegradation and transport in unsaturated soil. Roskilde, Denmark: Ministry of the Environment and Energy, National Environmental Research (1994) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
3.41X10-4 mm Hg at 25 deg CPerry RH, Green D; Perry's Chemical Handbook. Physical and Chemical Data. 6th ed., New York, NY: McGraw Hill (1984)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus E44promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaPseudomonas Brassicacearum USB2104narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus E44TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo


1-bromo-2-methylpropane

Mass-Spectra

Compound Details

Synonymous names
isobutylbromide
Bromoisobutane
sJPHAbIKUP@
HLVFKOKELQSXIQ-UHFFFAOYSA-N
isobutyl-bromide
ISOBUTYL BROMIDE
2-methylbromopropane
2-methylpropylbromide
iso-butylbromide
i-butylbromide
2-methyl bromopropane
2-methylpropyl bromide
iso-Butyl bromide
AC1L1MSG
ACMC-1BLAD
i-Butyl bromide
BrCH2CHMe2;
AC1Q27JY
SCHEMBL7399
l-bromo-2-methylpropane
iso-C4H9Br
AC1Q1P25
KSC377A7R
2-methyl-1-bromopropane
1-Bromo-2-methylpropane
NSC8416
3-bromo-2-methylpropane
A9430
B0616
CCRIS 349
CTK2H7078
5OEC0BW987
CHEMBL346532
RP20323
UNII-5OEC0BW987
OR262696
NSC 8416
NSC-8416
OR034172
1-bromo-2-methyl propane
SBB059932
STL264117
UN 2342
WLN: E1Y1&1
1 -bromo-2-methylpropane
1-Bromo-2-methyl-propane
DTXSID1052539
ZINC1586727
CJ-25284
TRA0041920
SC-16381
AN-23958
ANW-37218
DSSTox_GSID_52539
KB-64977
EBD2638203
ZINC01586727
MFCD00000217
BB_SC-6824
DSSTox_CID_31112
RTC-030984
TC-030984
ST51046199
AI3-18130
LS-119649
I14-0216
J-504405
AKOS000118762
FT-0607463
FT-0627385
FT-0085081
78-77-3
Propane, 1-bromo-2-methyl-
1-Bromo-2-methylpropane, 99%
Tox21_303878
F1908-0100
I14-108090
CAS-78-77-3
MCULE-6039420480
NCGC00357138-01
EINECS 201-141-2
ETHYL, 2-BROMO-1,1-DIMETHYL-
MolPort-001-779-904
1-Bromo-2-methylpropane, 98% 250g
InChI=1/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H
Microorganism:

Yes

IUPAC name1-bromo-2-methylpropane
SMILESCC(C)CBr
InchiInChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3
FormulaC4H9Br
PubChem ID6555
Molweight137.02
LogP2.27
Atoms14
Bonds13
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkane

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStreptomycesJones et al. eLife 2017;6:e21738.
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStreptomycesYPD agarGCxGC-TOFMSno


Compound Details

Synonymous names
Methylmethane
Bimethyl
Dimethyl
Ethylidyne radical
OTMSDBZUPAUEDD-UHFFFAOYSA-N
Aethan
ETHANE
Liquid overheads
Ethan
Ethyl hydride
EHN
Ethyl Group
OET
Ethane, refrigerated liquid
C2H6
AC1L1M9X
AC1NV00X
AC1Q1J23
CH3-CH2
CH3-CH3
OR8295
UN1035
UN1961
CTK1A6393
Ethane, >=99%
HSDB 941
CHEMBL135626
L99N5N533T
R-170
DTXSID6026377
OR079731
OR079760
OR336838
UN 1035
UN 1961
Alkanes, C2-3
CHEBI:42266
S-6468
UNII-L99N5N533T
BR-44176
LS-65178
MFCD00009023
AKOS015915921
Ethane, 99.99%
FT-0603474
FT-0603689
FT-0624954
FT-0625723
FT-0626343
FT-0627643
74-84-0
I14-54140
MCULE-8677953674
EINECS 200-814-8
EINECS 270-651-5
EINECS 271-734-9
68475-58-1
Ethane [UN1035] [Flammable gas]
1,1,1,2,2,2-Ethanehexaylradical
5849-EP2269978A2
5849-EP2269985A2
5849-EP2269990A1
5849-EP2269991A2
5849-EP2269992A1
5849-EP2270003A1
5849-EP2270004A1
5849-EP2270006A1
5849-EP2272491A1
5849-EP2272517A1
5849-EP2272839A1
5849-EP2272840A1
5849-EP2275412A1
5849-EP2277867A2
5849-EP2280003A2
5849-EP2280006A1
5849-EP2280010A2
5849-EP2284150A2
5849-EP2284151A2
5849-EP2284152A2
5849-EP2284153A2
5849-EP2284155A2
5849-EP2284156A2
5849-EP2284164A2
5849-EP2284169A1
5849-EP2287140A2
5849-EP2287148A2
5849-EP2287150A2
5849-EP2287158A1
5849-EP2287161A1
5849-EP2287162A1
5849-EP2287167A1
5849-EP2292606A1
5849-EP2295402A2
5849-EP2295419A2
5849-EP2295426A1
5849-EP2295427A1
5849-EP2295437A1
5849-EP2298734A2
5849-EP2298746A1
5849-EP2298755A1
5849-EP2298766A1
5849-EP2298767A1
5849-EP2298770A1
5849-EP2298774A1
5849-EP2298775A1
5849-EP2301940A1
5849-EP2305637A2
5849-EP2305655A2
5849-EP2305671A1
5849-EP2308833A2
5849-EP2308844A2
5849-EP2308845A2
5849-EP2308846A2
5849-EP2308873A1
5849-EP2308875A1
5849-EP2311806A2
5849-EP2311808A1
5849-EP2311829A1
5849-EP2311830A1
5849-EP2311831A1
5849-EP2311834A1
5849-EP2311841A1
5849-EP2311842A2
5849-EP2314295A1
5849-EP2314574A1
5849-EP2314582A1
5849-EP2314584A1
5849-EP2314587A1
5849-EP2314588A1
5849-EP2316459A1
5849-EP2316836A1
7509-EP2269988A2
7509-EP2270008A1
7509-EP2275413A1
7509-EP2275417A2
7509-EP2277622A1
7509-EP2277876A1
7509-EP2277878A1
7509-EP2284162A2
7509-EP2284163A2
7509-EP2287156A1
7509-EP2287163A1
7509-EP2292593A2
7509-EP2292614A1
7509-EP2292617A1
7509-EP2301918A1
7509-EP2301940A1
7509-EP2305668A1
7509-EP2305671A1
7509-EP2305678A1
7509-EP2305683A1
7509-EP2308880A1
7509-EP2311807A1
7509-EP2311817A1
7509-EP2311839A1
7509-EP2314588A1
7509-EP2314589A1
7509-EP2316832A1
7509-EP2316833A1
7509-EP2316837A1
7509-EP2374526A1
7509-EP2380661A2
Ethane, >=99.95% (GC)
MolPort-001-770-633
39109-EP2279741A2
39109-EP2305644A1
39109-EP2311830A1
40206-EP2270004A1
40206-EP2270010A1
40206-EP2272846A1
40206-EP2275422A1
40206-EP2292088A1
40206-EP2295412A1
40206-EP2295413A1
40206-EP2308866A1
40206-EP2308883A1
40206-EP2311830A1
40206-EP2374454A1
96129-EP2269992A1
96129-EP2305644A1
Ethane, refrigerated liquid [UN1961] [Flammable gas]
InChI=1/C2H6/c1-2/h1-2H
Ethane [UN1035] [Flammable gas]
Ethane, Messer(R) CANGas, 99.95%
Ethane, refrigerated liquid [UN1961] [Flammable gas]
B89E451F-F83E-471B-8B27-36FC23EF5CA1
Microorganism:

Yes

IUPAC nameethane
SMILESCC
InchiInChI=1S/C2H6/c1-2/h1-2H3
FormulaC2H6
PubChem ID6324
Molweight30.07
LogP1.35
Atoms8
Bonds7
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
Ethane is a gas and therefore volatilization from soil and water is expected to be the most important fate process. The Henry's Law constant for ethane is estimated as 0.5 atm-cu m/mole(SRC) derived from its vapor pressure, 3.15X10+4 mm Hg(1), and water solubility, 60.2 mg/L(2). This Henry's Law constant indicates that ethane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 2.2 days(SRC). Ethane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Volatilization of ethane from dry soil surfaces will occur(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) McAuliffe C; J Phys Chem 70: 1267-75 (1966) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of ethane is estimated as 37(SRC), using a log Kow of 1.81(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethane is expected to have very high mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 4 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of November 18, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
31,459 mm Hg at 25 deg C (est)Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiPenicillium Digitatumn/an/a


Compound Details

Synonymous names
Propylidyneradical
Dimethylmethane
Propyldihydride
ATUOYWHBWRKTHZ-UHFFFAOYSA-N
Propane liquefied
TRIMETHYLENE GROUP
propan
PROPANE
Splitter butane
Propyl hydride
C3 hydrocarbons
FCC Propane-propylene stream
n-Propane
Propane or propane mixtures
1-methylethyl
AC1L1MAR
AC1O5ENX
Propane, propene fraction
Petroleum gas, liquefied
Propane, propylene mix
AC1Q2RL3
n-Propane-
Propane, propylene after caustic wash
Propane-propylene from catalytic cracking (petroleum)
AC1O5E92
E944
CF0048
Hydrocarbon Propellant A-108
Hydrocarbons, C10-linear
Propane, tank for propane torch
UN1978
CTK2H8154
Freon 290
Propane (NF)
Propane, 98%
QSPL 135
Aliph. hydrocarbons, C3
CHEMBL135416
HC 290
Hydrocarbons, C6-3O
A-108
C18-70 Isoparaffin
C20783
D05625
HSDB 1672
R 290
CH3-CH2-CH3
DTXSID5026386
OR034681
OR079730
OR079759
OR239749
OR260437
OR327493
OR328991
Polymeric sialosie, P0.1
UN 1978
CHEBI:32879
Hydrocarbons, C6-30
T75W9911L6
LS-119616
UNII-T75W9911L6
AKOS009159189
Alkanes, C18-70
I14-5955
I14-9542
Propane, 99.97%
FT-0609754
FT-0618636
FT-0660442
Hydrocarbons, C3 and C3-unsatd.
74-98-6
(C18-C70) Paraffins
Mixed (C1-C3) gases from debutanizer
Hydrocarbons, C2-4, C3-rich
EINECS 200-827-9
EINECS 270-689-2
EINECS 271-259-7
EINECS 271-735-4
EINECS 272-913-4
EINECS 274-000-6
EINECS 275-017-1
68476-49-3
68476-51-7
68920-07-0
69430-33-7
70913-86-9
91052-96-9
427-EP2270895A2
427-EP2275417A2
427-EP2277861A1
427-EP2278637A1
427-EP2281812A1
427-EP2281819A1
427-EP2281821A1
427-EP2284162A2
427-EP2284163A2
427-EP2292630A1
427-EP2295438A1
427-EP2295503A1
427-EP2301918A1
427-EP2305243A1
427-EP2305683A1
427-EP2305687A1
427-EP2311806A2
427-EP2311839A1
427-EP2314589A1
427-EP2316470A2
427-EP2316837A1
427-EP2377845A1
427-EP2380568A1
427-EP2380661A2
28680-EP2279741A2
28680-EP2308843A1
28680-EP2314579A1
29038-EP2305644A1
29038-EP2311842A2
78036-EP2272846A1
78036-EP2277868A1
78036-EP2277869A1
78036-EP2277870A1
78036-EP2292608A1
78036-EP2298076A1
78036-EP2298077A1
78036-EP2301353A1
78036-EP2305031A1
78036-EP2305034A1
78036-EP2305035A1
78036-EP2308866A1
Propane or propane mixtures [UN1978] [Flammable gas]
Propane, 99.95%, Messer(R) CANGas
Propane or propane mixtures [UN1978] [Flammable gas]
InChI=1/C3H8/c1-3-2/h3H2,1-2H
[1 1'-BICYCLOHEXYL]-4-CARBOXALDEHYDE 4'-PROPYL- (TRANS TRANS)-
1DDB43B7-5E0D-48E4-8F15-3D3D5116098A
Microorganism:

Yes

IUPAC namepropane
SMILESCCC
InchiInChI=1S/C3H8/c1-3-2/h3H2,1-2H3
FormulaCH3CH2CH3
PubChem ID6334
Molweight44.097
LogP1.8
Atoms11
Bonds10
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes halogenated compounds

mVOC Specific Details

Volatilization
The Henry's Law constant for propane is estimated as 7.07X10-1 atm-cu m/mole(SRC) derived from its vapor pressure, 7150 mm Hg(1), and water solubility, 62.4 mg/L(2). This Henry's Law constant indicates that propane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 41 minutes(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 2.6 days(SRC). Propane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of propane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Yalkowsky SH, He Y, eds; Handbook of aqueous solubility data. Boca Raton, FL: CRC Press p. 77 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc of propane is estimated as 460(SRC), using a log Kow of 2.36(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propane is expected to have moderate mobility in soil.
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. nn (1995) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
7150 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaRalstonia SolanacearumnanaSpraker et al., 2014
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaRalstonia SolanacearumCasamino Acid Peptone Glucose agarSPME-GC/MSNo
FungiPenicillium Digitatumn/an/a


Compound Details

Synonymous names
BKIMMITUMNQMOS-UHFFFAOYSA-N
NONANE
OyEEIe
nonan
Nonyl hydride
nonyl group
Nonane, analytical standard
AC1L1QCW
AC1Q2VWN
DD9
n-Nonane
n-nonyl radical
Fluorochemical surfactant, Zwitterionic / non-ionic
Heptane, ethyl-
KSC181E3H
Shellsol 140
CTK0I1233
HSDB 107
N0286
S0281
T9W3VH6G10
ACMC-2099ay
CHEMBL335900
Fluorochemical surfactant, anionic / non-ionic
LS-541
n-C9H20
Nonane, 99%
NSC72430
CCRIS 6081
LTBB002319
UNII-T9W3VH6G10
DTXSID9025796
Jsp000889
LP004031
LP067689
Nonane, anhydrous, >=99%
UN 1920
A802420
CHEBI:32892
DSSTox_CID_5796
ZINC1698517
ANW-16328
DSSTox_GSID_25796
NONANE MFC9 H20
NSC 72430
NSC-72430
SC-96410
TRA0006056
DSSTox_RID_77926
LMFA11000579
MFCD00009574
MFCD02099450
DB-041010
RTR-002319
TR-002319
AKOS015904046
W-108667
FT-0626750
FT-0631631
I14-17869
Nonane, ReagentPlus(R), 99%
Tox21_201479
Tox21_303148
111-84-2
CH3-[CH2]7-CH3
MCULE-1865327912
NCGC00091787-01
NCGC00091787-02
NCGC00257029-01
NCGC00259030-01
CAS-111-84-2
EINECS 203-913-4
32757-65-6
61193-19-9
66039-00-7
n-Nonane, 99% 100ml
MolPort-003-929-477
15417-EP2275407A1
15417-EP2275469A1
15417-EP2287940A1
15417-EP2289965A1
15417-EP2298828A1
15417-EP2301983A1
15417-EP2305683A1
15417-EP2308926A1
15417-EP2309564A1
15417-EP2311839A1
15417-EP2314589A1
15417-EP2316837A1
72705-EP2269986A1
72705-EP2277871A1
72705-EP2289509A2
72705-EP2292576A2
72705-EP2308492A1
72705-EP2371811A2
72705-EP2380568A1
178017-EP2277868A1
178017-EP2277869A1
178017-EP2277870A1
C8F3CAB9-DAF5-4085-84EB-07C0AB04D3A1
InChI=1/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H
Microorganism:

Yes

IUPAC namenonane
SMILESCCCCCCCCC
InchiInChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
FormulaC9H20
PubChem ID8141
Molweight128.259
LogP4.46
Atoms29
Bonds28
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-nonane is estimated as 3.4 atm-cu m/mole(SRC) derived from its vapor pressure, 4.45 mm Hg(1), and water solubility, 22 mg/L)(2). This Henry's Law constant indicates that n-nonane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.3 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 155 days if adsorption is considered(4). n-Nonane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-nonane from dry soil surfaces may exist(SRC) based upon the vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) Riddick JA et al; Techniques of Chemistry. 4th ed. Volume II. Organic Solvents. New York, NY: John Wiley and Sons (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
The Koc of n-nonane is estimated as 8.0X10+4(SRC), using a log Kow of 5.65(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that n-nonane is expected to be immobile in soil. Freundlich absorption coefficients of log 4.50 and log 4.01 were measured in Oberlausitz lignite (11.1% moisture content; 53.5 wt% carbon content; 0.6 wt % nitrogen content) and Pahokee peat soil (10.2% moisture content; 46.1 wt% carbon content; 3.3 wt % nitrogen content), respectively(4).
Literature: (1) Sangster J; LOGKOW Database. A databank of evaluated octanol-water partition coefficients (Log P). Available from, as of Oct 30, 2013: http://logkow.cisti.nrc.ca/logkow/search.html (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Oct 30, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Endo S et al; Environ Sci Technol 42): 5897-5903 (2008)
Vapor Pressure
PressureReference
4.45 mm Hg at 25 deg C /Extrapolated/Daubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiGanoderma Lucidumnasaprophytic on deciduous treesZiegenbein et al., 2006
BacteriaBacillus SimplexReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus SubtilisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBacillus WeihenstephanensisReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaBurkholderia Tropica MTo431n/aTenorio-Salgado et al., 2013
BacteriaMicrobacterium OxydansReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaSerratia MarcescensReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaShewanella Algae YM16inhibits mycelial growth of Aspergillus flavus and germination of Aspergillus flavus' conidiasea sediment in east China coastGong et al., 2015
BacteriaStenotrophomonas MaltophiliaReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
BacteriaStreptomyces LateritiusReduction of movement or death of Panagrelleus redivivus and Bursaphelenchus xylophilus.Gu et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiGanoderma LucidumnaGC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaBurkholderia Tropica MTo431Potato dextrose agarHeadspace trapping/ GC-MS
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaSerratia Marcescensn/an/a
BacteriaShewanella Algae YM16NA mediumSPME-GC/MSYes
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a


Dodecane

Mass-Spectra

Compound Details

Synonymous names
Duodecane
DODECANE
SNRUBQQJIBEYMU-UHFFFAOYSA-N
Dihexyl
lauryl
dodecan
Bihexyl
Dodekan
Dodecane, analytical standard
N-Dodecan
n-Dodecane
Normal Paraffin M
D12
AC1L1QG7
Adakane 12
Undecane, methyl-
Norpar 13
U215
KSC175C3D
NSC8714
CHEMBL30959
Dodecane, 99%
CCRIS 661
S0284
CTK0H5131
D0968
n-Dodecan [German]
HSDB 5133
Dodecane, certified reference material, TraceCERT(R)
Dodecane, anhydrous, >=99%
11A386X1QH
C08374
WLN: 12H
LP003955
LP086061
NSC 8714
NSC-8714
STL280320
Jsp000956
DTXSID0026913
UNII-11A386X1QH
ZINC1531085
C12-14-alkanes
DSSTox_CID_6913
C12-n-alkane;
CHEBI:28817
DSSTox_GSID_26913
ANW-16463
AN-22698
LS-63438
DA-16704
SC-78851
EBD2203394
TRA0025406
DSSTox_RID_78250
UNII-FW7807707B component SNRUBQQJIBEYMU-UHFFFAOYSA-N
MFCD00008969
LMFA11000004
ACN-034829
RTR-002427
TR-002427
CH3(CH2)10CH3
AKOS015904160
Alkanes, C10-14
J-002767
FT-0625568
Dodecane, ReagentPlus(R), >=99%
BRN 1697175
I14-17881
Tox21_303615
112-40-3
I14-107531
Dodecane, technical, >=90% (GC)
NCGC00257481-01
MCULE-3947157412
NCGC00166012-01
CH3-[CH2]10-CH3
EINECS 203-967-9
EINECS 297-629-8
EINECS 300-199-7
CAS-112-40-3
Ba 51-090453
n-Dodecane, 99% 100ml
93924-07-3
93685-81-5
EC 300-199-7
MolPort-001-783-725
Density Standard 749 kg/m3, H&D Fitzgerald Ltd. Quality
Hydrocarbons, C4, 1,3-butadiene-free, polymd., triisobutylene fraction, hydrogenated
1310FACD-F2BF-4FD7-BC20-B21DF06EDE79
4-01-00-00498 (Beilstein Handbook Reference)
InChI=1/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H
Microorganism:

Yes

IUPAC namedodecane
SMILESCCCCCCCCCCCC
InchiInChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
FormulaC12H26
PubChem ID8182
Molweight170.34
LogP5.8
Atoms38
Bonds37
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for dodecane is estimated as 8.2 atm-cu m/mole(SRC) derived from its vapor pressure, 0.135 mm Hg(1), and water solubility, 3.7X10-3 mg/L(2). This Henry's Law constant indicates that dodecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 32 days if adsorption is considered(4). Dodecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Dodecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Kertes AS; Hydrocarbons with Water and Seawater Part II. Hydrocarbons C8 to C31. Solubility Data Series Vol 38. Shaw PC, ed., London, UK: Pergamon Press, 553 pp (1989) (2) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals: Data Compilation. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub Corp 5 Vol (1994) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of dodecane can be estimated to be 4800(SRC). According to a classification scheme(2), this estimated Koc value suggests that dodecane is expected to have slight mobility in soil. In a study conducted to mimic a spill of 1.27 L/sq m, dodecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3). In another study, it was determined that dodecane is slowly intercalated into well dried montmorillonite clay(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Aug 25, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton, OH: Monsanto Res Corp. pp. 173 (1982) (4) Eltantawy IM, Arnold PW; Nature (London) Phys Sci 237: 123-25 (1972)
Vapor Pressure
PressureReference
0.135 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaStenotrophomonas MaltophiliaclinicPreti., 2009
BacteriaAlcaligenes Faecalisn/aZou et al., 2007
BacteriaArthrobacter Nitroguajacoliusn/aZou et al., 2007
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Amyloliquefaciens FZB42Agriculture University of Nanjing, ChinaTahir et al. 2021
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Artrophaeus LSSC22Agriculture University of Nanjing, ChinaTahir et al. 2034
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Spp.n/aZou et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaLysobacter Gummosusn/aZou et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaSporosarcina Ginsengisolin/aZou et al., 2007
BacteriaStenotrophomonas Maltophilian/aZou et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiFusarium Graminearum NIV_9n/aBusko et al., 2014
FungiPenicillium Crustosumcompost Fischer et al. 2058
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaStenotrophomonas MaltophiliaBlood agar/chocolate blood agaHS-SPME/GC-MS no
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Amyloliquefaciens FZB42LBSPME-GC-MSno
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Artrophaeus LSSC22LBSPME-GC-MSno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaLysobacter Gummosusn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSerratia Marcescensn/an/a
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_9yeast extract sucrose agarSPME/GC-MS
FungiPenicillium Crustosumyest extract sucroseTenax/GC-MSno


Hexadecane

Mass-Spectra

Compound Details

Synonymous names
Hexadecane_RamanathanGurudeeban
HEXADECANE
Hexadekan
DCAYPVUWAIABOU-UHFFFAOYSA-N
hexadecan
Cetane
Zetan
Hexadecane, analytical standard
Cetan
cetyl group
n-Hexadecane
n-Cetane
AC1L1WFB
R16
Pentadecane, methyl-
HEXADECAN-2-YL
F8Z00SHP6Q
U573
Hexadecane, >=99%
KSC271E3R
NSC7334
UNII-F8Z00SHP6Q
ACMC-209lgv
S0288
QSPL 078
S0555
QSPL 116
QSPL 025
CTK1H1238
CHEMBL134994
RP27667
UNII-CI87N1IM01 component DCAYPVUWAIABOU-UHFFFAOYSA-N
Hexadecane, anhydrous, >=99%
UNII-J3N6X3YK96 component DCAYPVUWAIABOU-UHFFFAOYSA-N
HSDB 6854
CCRIS 5833
Reference Material for Flash Point Certified by The Japan Petroleum Institute, Hexadecane
LP002446
LP006564
LP092566
NSC-7334
NSC 7334
DTXSID0027195
STL453674
AK175856
DSSTox_CID_7195
CHEBI:45296
A830206
DSSTox_GSID_27195
SC-81482
CC-29261
TRA0076953
ANW-32093
LS-74826
AN-21365
UNII-FW7807707B component DCAYPVUWAIABOU-UHFFFAOYSA-N
ZINC38141452
MFCD00008998
LMFA11000577
DSSTox_RID_78343
C-28205
ST51056605
AI3-06522
DB-052582
RTR-019265
TR-019265
AKOS025212855
S14-1134
Hexadecane, ReagentPlus(R), 99%
FT-0632360
BRN 1736592
Tox21_300485
n-Hexadecane, 95% 1gal
544-76-3
Hexadecane, Vetec(TM) reagent grade, 98%
NCGC00164132-02
Hexadecane, p.a., 99%
NCGC00254306-01
NCGC00164132-01
CH3-[CH2]14-CH3
EINECS 208-878-9
CAS-544-76-3
MolPort-001-779-919
Hexadecane, purum, >=98.0% (GC)
4-01-00-00537 (Beilstein Handbook Reference)
5166841B-BF92-4A7D-8CEF-0B01B374ED0E
InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H
Microorganism:

Yes

IUPAC namehexadecane
SMILESCCCCCCCCCCCCCCCC
InchiInChI=1S/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
FormulaC16H34
PubChem ID11006
Molweight226.448
LogP7.58
Atoms50
Bonds49
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for hexadecane is estimated as 21 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00149 mm Hg(1), and water solubility, 2.1X10-5 mg/L(2). This Henry's Law constant indicates that hexadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is approximately 24 months if adsorption is considered(4). n-Hexadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Hexadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Taylor & Francis, Washington, DC (1999) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of hexadecane can be estimated to be 53,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that hexadecane is expected to be immobile in soil(SRC). From the experimental value of Freundlich adsorption constants and organic carbon contents in three Canadian soils (Wendover 16.2% OC; Vaudreil 10.0% OC; Grimsby 1.0% OC)(3), Koc values can be estimated to be in the range of approximately 50-400(SRC). The experimental data of other investigators suggest that less than 20% of hexadecane from solution is adsorbed in soil, sludge and sediment(4-6). However, in all the adsorption experiments(3-6), the concentration of hexadecane solution used for the adsorption study far exceeded the aqueous solubility of hexadecane making the results questionable(SRC).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 17, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Nathwani JS, Phillips CR; Chemosphere 6: 157-62 (1977) (4) Meyers PA, Quinn JG; Nature 244: 23-4 (1973) (5) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1985) (6) Lee RF; pp. 611-6 in Proc 1977 Oil Spill Conf. New Orleans, LA: American Petroleum Institute (1977)
Vapor Pressure
PressureReference
0.00149 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaArthrobacter Agilis UMCV2narhizosphere of maize plantsVelázquez-Becerra et al.,2011
BacteriaBacillus Megaterium USB2103narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaArthrobacter Agilis UMCV2LB mediumSPME-GC/MSNo
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaCyanobacterian/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS


Tridecane

Mass-Spectra

Compound Details

Synonymous names
Tridecane_GurudeebanSatyavani
IIYFAKIEWZDVMP-UHFFFAOYSA-N
tridecan
Tridekan
Tridecane
tridecyl group
N-TRIDECANE
TRD
Tridecane, analytical standard
AC1L1ZHL
AC1Q28TY
Dodecane, methyl-
KSC353S8D
U393
Tridecane, >=99%
TRIDECANE, N-
C13H28
CTK2F3981
A3LZF0L939
S0285
CHEMBL135694
ACMC-209t6w
NSC66205
UNII-A3LZF0L939
HSDB 5727
LTBB002872
C13834
DTXSID6027266
STL301147
UNII-114P5I43UJ component IIYFAKIEWZDVMP-UHFFFAOYSA-N
AK115985
LP067635
LP001425
ZINC1693738
CHEBI:35998
DSSTox_CID_7266
ANW-42102
CC-33178
Tridecane, 99.0%
DSSTox_GSID_27266
TRA0008560
TL8004327
SC-74775
NSC-66205
NSC 66205
AN-22061
LMFA11000001
DSSTox_RID_78377
C-28190
MFCD00008979
UNII-FW7807707B component IIYFAKIEWZDVMP-UHFFFAOYSA-N
RT-000404
ST24031950
LS-157141
DB-054344
AKOS016011009
FT-0082500
FT-0632663
I14-59696
Tox21_303043
629-50-5
NCGC00257175-01
MCULE-7749861366
CAS-629-50-5
CH3-[CH2]11-CH3
EINECS 211-093-4
MolPort-003-933-018
757DB156-6441-49B0-A824-1532074AC0F6
InChI=1/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H
Microorganism:

Yes

IUPAC nametridecane
SMILESCCCCCCCCCCCCC
InchiInChI=1S/C13H28/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-13H2,1-2H3
FormulaC13H28
PubChem ID12388
Molweight184.367
LogP6.24
Atoms41
Bonds40
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-tridecane is estimated as 1.94 atm-cu m/mole(SRC) derived from its vapor pressure, 0.0375 mm Hg(1), and water solubility, 0.0047 mg/L(2). This Henry's Law constant indicates that n-tridecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.4 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 18 months if adsorption is considered(4). n-Tridecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Tridecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 95th ed., Boca Raton, FL: CRC Press LLC, p. 15-21 (2014) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-tridecane can be estimated to be 8800(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-tridecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-tridecane (present in JP-4 jet fuel) was transported to a depth of 10 cm; at the end of the study (134 days), it was no longer detected(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)
Vapor Pressure
PressureReference
0.0375 mm Hg at 25 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 15-21
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaMyxobacterium Spp.n/aDickschat et al., 2004
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPaenibacillus Sp. P4narhizosphere of Marram grass in sandy dune soils, NetherlandsGarbeva et al., 2014
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaMyxobacterium Spp.n/an/a
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Sp. P4sand containing artificial root exudatesGC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo


Tetradecane

Mass-Spectra

Compound Details

Synonymous names
Tetradecane_GurudeebanSatyavani
Tetradekan
Tetradecane
Tetradecane olefine
myristyl
BGHCVCJVXZWKCC-UHFFFAOYSA-N
N-TETRADECANE
Tetradecane, analytical standard
n-Teradecane
AC1L1ZHO
Tridecane, methyl-
Tetradecane, >=99%
Tetradecane, 99%
KSC352S3D
U012
ACMC-1B07Q
C14H30
S0286
CCRIS 715
CTK2F2931
CHEMBL135488
NSC72440
Tetradecane, certified reference material, TraceCERT(R)
LTBB002873
HSDB 5728
n-TETRADECANE, 99%
DTXSID1027267
STL280540
LP005503
LP100448
AK113059
UNII-114P5I43UJ component BGHCVCJVXZWKCC-UHFFFAOYSA-N
ZINC1698519
CHEBI:41253
DSSTox_CID_7267
DSSTox_GSID_27267
CC-33172
NSC 72440
NSC-72440
AN-22062
TL8004330
ANW-34473
TRA0013192
SC-74492
03LY784Y58
DSSTox_RID_78378
LMFA11000586
MFCD00008986
C-28195
UNII-FW7807707B component BGHCVCJVXZWKCC-UHFFFAOYSA-N
ST24031875
RTR-021669
DB-054348
AI3-04240
LS-148888
TR-021669
KB-260941
UNII-03LY784Y58
Alkanes, C14-16
Alkanes, C14-30
AKOS004910010
Paraffinic hydrocarbons (C14-C30)
BRN 1733859
FT-0632717
FT-0632666
I14-99197
Tox21_303277
I14-101364
629-59-4
n-Tetradecane, 99% 25g
NCGC00257151-01
MCULE-7442374993
CAS-629-59-4
EINECS 292-448-0
EINECS 211-096-0
CH3-[CH2]12-CH3
90622-46-1
74664-93-0
MolPort-003-665-072
Tetradecane, olefine free, >=99.0% (GC)
4-01-00-00520 (Beilstein Handbook Reference)
C72FCDE9-545A-4C7D-9907-1DFACCF43A82
Microorganism:

Yes

IUPAC nametetradecane
SMILESCCCCCCCCCCCCCC
InchiInChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
FormulaC14H30
PubChem ID12389
Molweight198.394
LogP6.69
Atoms44
Bonds43
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-tetradecane is estimated as 11.9 atm-cu m/mole(SRC) derived from its vapor pressure, 0.015 mm Hg(1), and water solubility, 0.00033 mg/L(2). This Henry's Law constant indicates that n-tetradecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.6 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 28 months if adsorption is considered(4). n-Tetradecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Tetradecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Haynes WM, ed; CRC Handbook of Chemistry and Physics. 95th ed. Boca Raton, FL: CRC Press LLC, p. 15-21 (2014) (2) Coates M et al; Environ Sci Technol 19: 628-32 (1985) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 3.3X10-4 mg/L at 25 deg C
Literature: Coates M et al; Environ Sci Technol 19: 628-32 (1985)
Literature: #Very soluble in ether; soluble in carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-498
Literature: #Soluble in alcohol
Literature: Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 1218
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-tetradecane can be estimated to be 16,000(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-tetradecane is expected to be immobile in soil. Laboratory soil column elution experiments showed that the percent of n-tetradecane adsorbed to three different native soil types ranged from 2.2-5.98%(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Kanatharana P, Grob RL; J Environ Sci Health A18: 59-77 (1983)
Vapor Pressure
PressureReference
0.015 mm Hg at 25 deg CHaynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 15-21
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Simplexn/aGu et al., 2007
BacteriaBacillus Subtilisn/aGu et al., 2007
BacteriaBacillus Weihenstephanensisn/aGu et al., 2007
BacteriaMicrobacterium Oxydansn/aGu et al., 2007
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSerratia Marcescensn/aGu et al., 2007
BacteriaStenotrophomonas Maltophilian/aGu et al., 2007
BacteriaStreptomyces Lateritiusn/aGu et al., 2007
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber MelanosporumNoneT. melanosporum, T. borchii were collected from northern Italy (Piedmont) and T. indicum from Yunnan and Sichuan Provinces (China). Splivallo et al., 2007b
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Simplexn/an/a
BacteriaBacillus Subtilisn/an/a
BacteriaBacillus Weihenstephanensisn/an/a
BacteriaMicrobacterium Oxydansn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida BP25Luria Bertani AgarSolvent extraction with hexane, GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSerratia Marcescensn/an/a
BacteriaStenotrophomonas Maltophilian/an/a
BacteriaStreptomyces Lateritiusn/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber MelanosporumNoneNoneYes


Pentadecane

Mass-Spectra

Compound Details

Synonymous names
Pentadecane_Ramanathan &Gurudeeban
Pentadekan
Pentadecane
pentadecan
YCOZIPAWZNQLMR-UHFFFAOYSA-N
pentadecyl group
Medicinal Plant
N-PENTADECANE
Pentadecane, analytical standard
MYS
AC1L1ZHU
ACMC-1AVXR
AC1Q2W1H
Pentadecane, >=99%
Pentadecane, n-
C15H32
V0208
S0287
CTK2F3650
P0606
UNII-J3N6X3YK96 component YCOZIPAWZNQLMR-UHFFFAOYSA-N
UNII-CI87N1IM01 component YCOZIPAWZNQLMR-UHFFFAOYSA-N
16H6K2S8M2
HSDB 5729
LTBB002322
C08388
LP082233
LP001445
DTXSID6027268
NSC172781
STL280516
CHEMBL1234557
UNII-114P5I43UJ component YCOZIPAWZNQLMR-UHFFFAOYSA-N
DSSTox_CID_7268
CHEBI:28897
UNII-16H6K2S8M2
ZINC1531089
SC-73247
TL8004333
TRA0009260
DSSTox_GSID_27268
ANW-34476
AN-22063
MFCD00008990
UNII-FW7807707B component YCOZIPAWZNQLMR-UHFFFAOYSA-N
DSSTox_RID_78379
ghl.PD_Mitscher_leg0.43
LMFA11000006
NSC 172781
CH3(CH2)13CH3
TR-021671
RTR-021671
LS-101397
NSC-172781
AKOS015902386
BRN 1698194
FT-0637675
I14-19380
Tox21_300535
629-62-9
I14-100418
NCGC00164185-01
NCGC00164185-02
NCGC00254392-01
Pentadecane, >=98.0% (GC)
MCULE-1292711626
EINECS 211-098-1
CH3-[CH2]13-CH3
CAS-629-62-9
MolPort-003-933-014
4-01-00-00529 (Beilstein Handbook Reference)
896D4B7E-BF33-4D54-82CE-7360D88E8DC8
Microorganism:

Yes

IUPAC namepentadecane
SMILESCCCCCCCCCCCCCCC
InchiInChI=1S/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
FormulaC15H32
PubChem ID12391
Molweight212.421
LogP7.13
Atoms47
Bonds46
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-pentadecane is estimated as 34.4 atm-cu m/mole(SRC) derived from its vapor pressure, 0.00492 mm Hg(1), and water solubility, 4X10-5 mg/L(2). This Henry's Law constant indicates that n-pentadecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 4 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5.8 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 30 months if adsorption is considered(4). n-Pentadecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Pentadecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis, (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 1081 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 4.0X10-5 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Very soluble in ethyl ether, ethanol
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-436
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-pentadecane can be estimated to be 29,200(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-pentadecane is expected to be immobile in soil. In a study conducted to mimic a spill of 1.27 L/sq-m, n-pentadecane (present in JP-4 jet fuel) was transported to a depth of 50 cm; at the end of the study (134 days), it was still detected(3).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 11, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ross WD et al; Environmental Fate and Biological Consequences of Chemicals Related to Air Force Activities. NTIS AD-A121 288/5. Dayton,OH: Monsanto Research Corp. pp. 173 (1982)
Vapor Pressure
PressureReference
4.92X10-3 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Dhemicals: Data Compilation. Design Institute for Physical Property Data, American Institute of Chemical Engineers. Washington, DC: Taylor & Francis (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAzospirillum Brasilense Cdpromotion of performance of Chlorella sorokiniana Shihculture collection DSMZ 1843Amavizca et al. 2017
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBurkholderia Sacchari LMG 19450n/aBlom et al., 2011
BacteriaEscherichia Coli DH5apromotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Brassicacearum USB2104narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSerratia Entomophilia A1MO2n/aBlom et al., 2011
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiTrichoderma Harzianum T-E5 CCTCC AF2012011n/aZhang et al., 2014
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAzospirillum Brasilense CdTSASPME-GCno
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBurkholderia Sacchari LMG 19450LB, MSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaEscherichia Coli DH5aTSASPME-GCno
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSerratia Entomophilia A1MO2n/aHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiTrichoderma Harzianum T-E5 CCTCC AF2012011Minimal mediaSPME/GC-MS


Heptadecane

Mass-Spectra

Compound Details

Synonymous names
HEPTADECANE
Heptadekan
NDJKXXJCMXVBJW-UHFFFAOYSA-N
Normal-heptadecane
Heptadecane, analytical standard
n-Heptadecane
AC1L1ZIF
AC1Q2W2X
Hexadecane, methyl-
H7C0J39XUM
Heptadecane, 99%
M762
C17H36
UNII-H7C0J39XUM
S0289
CTK2F2995
UNII-J3N6X3YK96 component NDJKXXJCMXVBJW-UHFFFAOYSA-N
ARONIS020486
UNII-CI87N1IM01 component NDJKXXJCMXVBJW-UHFFFAOYSA-N
LTBB002875
n-HEPTADECANE, 99%
HSDB 8347
C01816
CHEMBL3185332
LP002411
DTXSID7047061
NSC172782
STL355860
ZINC8217397
CHEBI:16148
TL8004342
CC-32773
DSSTox_GSID_47061
ANW-42115
AN-22067
LS-74180
C-28208
MFCD00009002
LMFA11000003
UNII-FW7807707B component NDJKXXJCMXVBJW-UHFFFAOYSA-N
DSSTox_CID_27061
DSSTox_RID_82078
KB-110287
DB-054356
RTR-021679
AI3-36898
NSC-172782
TR-021679
NSC 172782
AKOS000487450
BRN 1738898
FT-0626894
TRA-0205485
I14-57459
I14-19384
Tox21_302278
629-78-7
n-Heptadecane, 99% 25g
NCGC00256101-01
MCULE-3718944215
EINECS 211-108-4
CAS-629-78-7
CH3-[CH2]15-CH3
MolPort-002-351-156
Heptadecane, purum, >=98.0% (GC)
4-01-00-00548 (Beilstein Handbook Reference)
43B472DE-3A6B-4855-8457-9D679B0D1C87
InChI=1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H
Microorganism:

Yes

IUPAC nameheptadecane
SMILESCCCCCCCCCCCCCCCCC
InchiInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
FormulaC17H36
PubChem ID12398
Molweight240.475
LogP8.02
Atoms53
Bonds52
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for heptadecane is estimated as 3.1X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 2.28X10-4 mm Hg(1), and water solubility, 2.3X10-3 mg/L(2). This Henry's Law constant indicates that heptadecane is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(4) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(4) is estimated as 6.2 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(5). Heptadecane's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Heptadecane is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989) (2) WakehamSG et al; Canadian J Fish Aquat Sci 40: 304-21 (1983) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (5) US EPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 2.3X10-3 mg/L at 25 deg C
Literature: Wakeham SG ET al; Canadian J Fish Aqua Sci 40: 304-21 (1983)
Literature: #Insoluble in water
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-388
Literature: #Slightly soluble in ethanol, carbon tetrachloride; soluble in ethyl ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-288
Soil Adsorption
The Koc of heptadecane is 2.5X10+5(1). According to a classification scheme(2), this Koc value suggests that heptadecane is expected to be immobile in soil.
Literature: (1) Wakeham SG et al; Canadian J Fish Aqua Sc 40: 304-21 (1983) (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
2.28X10-4 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1989)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Megaterium USB2103narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCalothrix Sp.n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaPseudomonas Brassicacearum USB2104narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Putida USB2105narhizosphere of bean plants, southern ItalyGiorgio et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Megaterium USB2103King's B AgarSPME-GC/MSNo
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCalothrix Sp.n/an/a
BacteriaCyanobacterian/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaPseudomonas Brassicacearum USB2104King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Putida BP25Luria Bertani AgarSolvent extraction with dichloro methane, GC/MSNo
BacteriaPseudomonas Putida USB2105King's B AgarSPME-GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaRivularia Sp.n/an/a
BacteriaTolypothrix Distortan/an/a


Nonadecane

Mass-Spectra

Compound Details

Synonymous names
UNKNOWN PHOSPHOLIPID FRAGMENT
NONADECANE
nonadecan
LQERIDTXQFOHKA-UHFFFAOYSA-N
Nonadekan
Nonadecane, analytical standard
UNKNOWN BRANCHED FRAGMENT OF PHOSPHOLIPID
UPL
n-Nonadecane
AC1L1ZIO
NMY21D3Y5T
Nonadecane, 99%
UNII-NMY21D3Y5T
QSPL 079
S0291
V0207
CTK2F6296
N0282
NSC77136
UNII-J3N6X3YK96 component LQERIDTXQFOHKA-UHFFFAOYSA-N
UNII-CI87N1IM01 component LQERIDTXQFOHKA-UHFFFAOYSA-N
ARONIS020629
bmse000764
HSDB 8349
N-NONADECANE, 99%
LP008228
STK032371
SBB058691
AK126519
DTXSID9047170
ZINC8398603
CHEBI:32927
TL8004347
TRA0009059
ANW-42120
NSC-77136
AN-22069
NSC 77136
LMFA11000578
ZINC08398603
MFCD00009012
RTR-021683
AI3-36122
ST24031484
ST45034357
TR-021683
KB-110288
AKOS000487358
UNII-33822S0M40 component LQERIDTXQFOHKA-UHFFFAOYSA-N
FT-0638791
FT-0673031
I14-19385
I14-55315
629-92-5
n-Nonadecane, 99% 25g
MCULE-7331201096
EINECS 211-116-8
CH3-[CH2]17-CH3
MolPort-002-351-165
AN-329/40543671
5DFF1F48-853A-4CE2-852C-81C871EF1DA6
Microorganism:

Yes

IUPAC namenonadecane
SMILESCCCCCCCCCCCCCCCCCCC
InchiInChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
FormulaC19H40
PubChem ID12401
Molweight268.529
LogP8.91
Atoms59
Bonds58
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for nonadecane is estimated as 68 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that nonadecane is expected to volatilize rapidly from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 1.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 6.5 days(SRC). However, adsorption to suspended solids and sediment is expected to attenuate volatilization(SRC). The estimated volatilization half-life from a model pond is greater than 2 years if adsorption is considered(4). Nonadecane is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.9X10-5 mm Hg(5).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (4) US EPA; EXAMS II Computer Simulation (1987) (5) Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)
Solubility
In water, 3.7X10-5 mg/L at 25 deg C (est)
Literature: US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 17, 2016: http://www2.epa.gov/tsca-screening-tools
Literature: #Insoluble in water
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986
Literature: #Slightly soluble in ethanol; soluble in ethyl ether, acetone, carbon tetrachloride
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-424
Literature: #Soluble in alcohol and ether
Literature: Larranaga, M.D., Lewis, R.J. Sr., Lewis, R.A.; Hawley's Condensed Chemical Dictionary 16th Edition. John Wiley & Sons, Inc. Hoboken, NJ 2016., p. 986
Soil Adsorption
The Koc of nonadecane is estimated as 3.2X10+5(SRC), using an estimated log Kow of 9.67(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that nonadecane is expected to be immobile in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Nov 14, 2016: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.9X10-5 mm Hg at 25 deg C (extrapolated)Yaws Cl; Handbook of Vapor Pressure. Volume 3 - C8 to C28 Compounds. Houston, TX: Gulf Publishing Co. (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaAlcaligenes Faecalisn/aZou et al., 2007
BacteriaArthrobacter Nitroguajacoliusn/aZou et al., 2007
BacteriaBacillus Spp.n/aZou et al., 2007
BacteriaLysobacter Gummosusn/aZou et al., 2007
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida BP25nablack pepper rootSheoran et al., 2015
BacteriaPseudomonas Simiae AUnarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al., 2016
BacteriaSporosarcina Ginsengisolin/aZou et al., 2007
BacteriaStenotrophomonas Maltophilian/aZou et al., 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaAlcaligenes Faecalisn/an/a
BacteriaArthrobacter Nitroguajacoliusn/an/a
BacteriaBacillus Spp.n/an/a
BacteriaLysobacter Gummosusn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida BP25Luria Bertani AgarSolvent extraction with hexane, GC/MSNo
BacteriaPseudomonas Simiae AUNutrient broth; King's B agarGC/MSNo
BacteriaSporosarcina Ginsengisolin/an/a
BacteriaStenotrophomonas Maltophilian/an/a


Undecane

Mass-Spectra

Compound Details

Synonymous names
RSJKGSCJYJTIGS-UHFFFAOYSA-N
Hendecane
Hendekan
Undecane
undecan
Undekan
undecyl group
Undecane, analytical standard
n-Hendecane
UND
N-UNDECANE
JV0QT00NUE
UNII-JV0QT00NUE
UNDECAN-2-YL
U203
AC1L23G2
Decane, methyl-
KSC176C3J
UN2330
Undecane, >=99%
U0002
QSPL 058
S0283
CTK0H6134
Undecane, 99%
NSC66159
CHEMBL132474
ACMC-209t6p
HSDB 5791
CCRIS 3796
LTBB002321
LP077622
LP067812
LP092643
Jsp000912
n-C11H24
UN 2330
DTXSID9021689
ZINC1693211
CHEBI:46342
DSSTox_CID_1689
NSC 66159
TRA0090240
SC-79237
DSSTox_GSID_21689
CC-33184
NSC-66159
ANW-42095
AN-20593
C-28174
DSSTox_RID_76285
MFCD00008959
LMFA11000591
RTR-002350
AI3-21126
TR-002350
DB-041031
LS-158394
AKOS005145675
J-002689
FT-0633353
BRN 1697099
I14-60624
Tox21_300076
CH3-[CH2]9-CH3
NCGC00254001-01
NCGC00247896-01
MCULE-7319807036
1120-21-4
EINECS 214-300-6
n-Undecane, 99% 50g
Undecane [UN2330] [Flammable liquid]
61193-21-3
CAS-1120-21-4
MolPort-001-783-218
Undecane [UN2330] [Flammable liquid]
4-01-00-00487 (Beilstein Handbook Reference)
17398EC4-D16F-42F6-8A27-60F8EC075469
InChI=1/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H
Microorganism:

Yes

IUPAC nameundecane
SMILESCCCCCCCCCCC
InchiInChI=1S/C11H24/c1-3-5-7-9-11-10-8-6-4-2/h3-11H2,1-2H3
FormulaC11H24
PubChem ID14257
Molweight156.313
LogP5.35
Atoms35
Bonds34
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-undecane is estimated as 6.1 atm-cu m/mole(SRC) derived from its vapor pressure, 0.412 mm Hg(1), and water solubility, 0.014 mg/L(2). This Henry's Law constant indicates that n-undecane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.6 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 5 days(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is about 1 month if adsorption is considered(4). n-Undecane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Undecane is not expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999) (2) Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington,DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) USEPA; EXAMS II Computer Simulation (1987)
Solubility
In water, 0.014 mg/L at 25 deg (critical evaluation of all available data)
Literature: Shaw DG; Hydrocarbons with Water and Seawater. Part II: Hydrocarbons C8 to C36. International Union of Pure and Applied Chemistry. Solubility Data Series. Vol 38 p. 326 (1989)
Literature: #In water, 0.0044 mg/L at 25 deg C
Literature: Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 806
Literature: #Miscible with ethyl alcohol, ether
Literature: Haynes, W.M. (ed.). CRC Handbook of Chemistry and Physics. 95th Edition. CRC Press LLC, Boca Raton: FL 2014-2015, p. 3-544
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-undecane can be estimated to be 2,600(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-undecane is expected to have slight mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 16, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 23 (1983)
Vapor Pressure
PressureReference
0.412 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1999)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTrichoderma VirideHung et al., 2013
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Pumilus ES4promotion of performance of Chlorella sorokiniana ShihAmavizca et al. 2017
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
BacteriaPseudomonas Putida ISOfn/aBlom et al., 2011
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
FungiFusarium Graminearum 15AcDONn/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON 1001tan/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON ZFR 29n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_4n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_5n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_6n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_7n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_8n/aBusko et al., 2014
FungiFusarium Graminearum 15AcDON_9n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1002tn/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 11791n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 1509n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON 8046n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL38369n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON NRRL6394n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 15n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 37n/aBusko et al., 2014
FungiFusarium Graminearum 3AcDON ZFR 51n/aBusko et al., 2014
FungiFusarium Graminearum NIVn/aBusko et al., 2014
FungiFusarium Graminearum NIV 357n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 119n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 23n/aBusko et al., 2014
FungiFusarium Graminearum NIV ZFR 48n/aBusko et al., 2014
FungiFusarium Graminearum NIV_5n/aBusko et al., 2014
FungiFusarium Graminearum NIV_6n/aBusko et al., 2014
FungiFusarium Graminearum NIV_7n/aBusko et al., 2014
FungiFusarium Graminearum NIV_8n/aBusko et al., 2014
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTrichoderma VirideMalt extract agar Headspace volatiles collected with colomn/TD-GC-MSYes
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Pumilus ES4TSASPME-GCno
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
BacteriaPseudomonas Putida ISOfMSHeadspace air was trapped in glass Gerstel TDS tubes and analysed by gas chromatography with mass selective detection (GC-MSD)
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
FungiFusarium Graminearum 15AcDONyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON 1001tayeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON ZFR 29yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_4yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_8yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 15AcDON_9yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1002tyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 11791yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 1509yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON 8046yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL38369yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON NRRL6394yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 15yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 37yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum 3AcDON ZFR 51yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIVyeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV 357yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 119yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 23yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV ZFR 48yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_5yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_6yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_7yeast extract sucrose agarSPME/GC-MS
FungiFusarium Graminearum NIV_8yeast extract sucrose agarSPME/GC-MS
FungiSaccharomyces Cerevisiae Y1001n/an/a


Compound Details

Synonymous names
DIOQZVSQGTUSAI-UHFFFAOYSA-N
DECANE
decan
Decyl hydride
Dekan
normal-decane
decyl group
Decane, analytical standard
AC1Q2VXY
n-Decane
n-Dekan
ACMC-1BUCN
D10
AC1L268C
HSDB 63
I932
KSC179Q2P
N-DECANE, CERTIFIED GRADE
Nonane, methyl-
C10H22
decan-2-yl
decan-3-yl
decan-5-yl
NSC8781
UN2247
CCRIS 653
CTK0H9827
D0011
Decane, >=95%
NK85062OIY
QSPL 111
S0282
S0554
CHEMBL134537
Decane, 99%
Decane, n-
LS-693
RP20784
LTBB002320
UNII-NK85062OIY
WLN: 10H
Decane, anhydrous, >=99%
DTXSID6024913
Jsp001609
LP003952
LP004138
LP067944
LP068261
LP092567
n-C10H22
NSC 8781
NSC-8781
STL280316
UN 2247
CHEBI:41808
DSSTox_CID_4913
Reference Material for Flash Point Certified by The Japan Petroleum Institute, Decane
ZINC1648227
AN-22946
ANW-42089
DSSTox_GSID_24913
KB-49638
SC-79309
TRA0023373
DSSTox_RID_77577
LMFA11000568
MFCD00008954
AI3-24107
RTR-003754
TR-003754
AKOS005145676
Alkanes, C10-18
J-005051
J-520211
BRN 1696981
FT-0697465
Decane, ReagentPlus(R), >=99%
I14-17989
Tox21_201881
Tox21_300336
(C10-C18) Alkanes
124-18-5
F1908-0171
CH3-[CH2]8-CH3
Decane, SAJ special grade, >=99.0%
MCULE-6071426098
NCGC00247996-01
NCGC00247996-02
NCGC00254283-01
NCGC00259430-01
CAS-124-18-5
EINECS 204-686-4
28598-83-6
63335-87-5
73138-29-1
n-Decane, 99% 100ml
MolPort-001-783-724
n-Decane [UN2247] [Flammable liquid]
Decane, purum, >=95.0% (GC)
Decane, purum, >=98.0% (GC)
n-Decane [UN2247] [Flammable liquid]
4-01-00-00464 (Beilstein Handbook Reference)
DBF497D1-4529-4457-841E-9D33CDF22B1C
InChI=1/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H
Microorganism:

Yes

IUPAC namedecane
SMILESCCCCCCCCCC
InchiInChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
FormulaC10H22
PubChem ID15600
Molweight142.286
LogP4.91
Atoms32
Bonds31
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-decane is estimated as 5.15 atm-cu m/mole(SRC) derived from its vapor pressure, 1.43 mm Hg(1), and water solubility, 0.052 mg/L(2). This Henry's Law constant indicates that n-decane is expected to volatilize rapidly from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 3.5 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 4.7 days(SRC). n-Decane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Decane is expected to volatilize from dry soil surfaces based upon its vapor pressure(SRC). Biodegradation studies in soil have observed volatilization to be a more important removal process than biodegradation for n-decane(4,5).
Literature: (1) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals. Design Inst Phys Prop Data, Amer Inst Chem Eng. New York, NY: Hemisphere Pub. Corp. (1989) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed., Boca Raton, FL: CRC Press, p. 745 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (4) Stronguilo ML et al; Chemosphere 29: 272-81 (1994) (5) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-9 (1993)
Literature: #First-order evaporation constants of n-decane in 3-mm layer No 2 fuel oil, darkened room, wind speed 21 km/hr: at 5 deg C, 1.19X10-3/min; at 10 deg C, 1.87X10-3/min; at 20 deg C, 3.44X10-3/min; at 30 deg C, 6.98X10-3/min
Literature: Verschueren, K. Handbook of Environmental Data on Organic Chemicals. Volumes 1-2. 4th ed. John Wiley & Sons. New York, NY. 2001, p. 655
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-decane can be estimated to be 1500(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-decane is expected to have low mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.11. Nov, 2012. Available from, as of Nov 9, 2015: http://www2.epa.gov/tsca-screening-tools (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
1.43 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937atriggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis 168triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaBacillus Subtilis GB03triggers induced systemic resistance (ISR) in ArabidopsisnaRyu et al., 2004
BacteriaCarnobacterium Divergens 9Pn/aErcolini et al., 2009
BacteriaPseudomonas Aurantiacan/aFernando et al., 2005
BacteriaPseudomonas Chlororaphisn/aFernando et al., 2005
BacteriaPseudomonas Corrugaten/aFernando et al., 2005
BacteriaPseudomonas Fluorescensn/aFernando et al., 2005
Fungin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiNoneFortywoodland of the Basilicata regionMauriello et al., 2004
FungiCladosporium CladosporiodesHedlund et al 1995
FungiCladosporium HerbarumHedlund et al 1995
FungiPenicillium SpinulosumHedlund et al 1995
FungiTuber Borchiin/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aMurashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis 168Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaBacillus Subtilis GB03Murashige and Skoog mediumcapillary GC;GC/MSYes
BacteriaCarnobacterium Divergens 9Pn/an/a
BacteriaPseudomonas Aurantiacan/an/a
BacteriaPseudomonas Chlororaphisn/an/a
BacteriaPseudomonas Corrugaten/an/a
BacteriaPseudomonas Fluorescensn/an/a
Fungin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiNonemicroextraction–gas chromatography–mass spectrometry analysis (SPME–GC–MS)No
FungiCladosporium CladosporiodesGC-MSno
FungiCladosporium HerbarumGC-MSno
FungiPenicillium SpinulosumGC-MSno
FungiTuber Borchiin/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)


7-methylheptadecane

Mass-Spectra

Compound Details

Synonymous names
AZGIFKCGYRMPKP-UHFFFAOYSA-N
7-METHYLHEPTADECANE
AC1L1JIG
CTK1A3896
Heptadecane, 7-methyl-
LP080353
LMFA11000511
20959-33-5
Microorganism:

Yes

IUPAC name7-methylheptadecane
SMILESCCCCCCCCCCC(C)CCCCCC
InchiInChI=1S/C18H38/c1-4-6-8-10-11-12-13-15-17-18(3)16-14-9-7-5-2/h18H,4-17H2,1-3H3
FormulaC18H38
PubChem ID30398
Molweight254.502
LogP8.31
Atoms56
Bonds55
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkanes

mVOC Specific Details


Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaCalothrix Parietina PCC 6303n/aHoeckelmann et al., 2004
BacteriaCyanobacterian/aSchulz and Dickschat, 2007
BacteriaPhormidium Sp.n/aHoeckelmann et al., 2004
BacteriaPlectonema Notatumn/aHoeckelmann et al., 2004
BacteriaPlectonema Sp.n/aHoeckelmann et al., 2004
BacteriaRivularia Sp.n/aHoeckelmann et al., 2004
BacteriaTolypothrix Distortan/aHoeckelmann et al., 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaCalothrix Parietina PCC 6303n/an/a
BacteriaCyanobacterian/an/a
BacteriaPhormidium Sp.n/an/a
BacteriaPlectonema Notatumn/an/a
BacteriaPlectonema Sp.n/an/a
BacteriaRivularia Sp.n/an/a
BacteriaTolypothrix Distortan/an/a