Results for:
Species: Lactobacillus salivarius DSM 20555

2-methylpropyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Essigsaeureisobutylester
Isobutylacetat
Isobutylazetat
Acetate d'isobutyle
Isobutylester kyseliny octove
beta-Methylpropyl ethanoate
GJRQTCIYDGXPES-UHFFFAOYSA-N
Isobutyl ethanoate
ISOBUTYL ACETATE
isobutyl ester
Isobutyl Acetate Reagent Grade
Nat.Isobutyl Acetate
2-Methylpropyl ethanoate
Isobutyl acetate, analytical standard
2-Methylpropyl acetate
Acetic Acid Isobutyl Ester
iso-butyl acetate
ACMC-1BTHI
i-butyl acetate
.beta.-Methylpropyl ethanoate
AC1L1Q4F
Acetate d'isobutyle [French]
Isobutylester kyseliny octove [Czech]
7CR47FO6LF
Acetic acid, isobutyl ester
Isobutyl acetate (natural)
Isobutyl Acetate (Fragrance Grade)
KSC175M8L
7521AF
CHEMBL46999
NSC8035
SCHEMBL22678
UN1213
UNII-7CR47FO6LF
A0034
CTK0H5685
HSDB 609
Isobutyl acetate, 99%
Acetic acid, 2-methylpropyl ester
RL00429
LTBB002236
ZINC388187
2-Methyl-1-propyl acetate
DTXSID5026837
FEMA Number 2175
Isobutyl acetate, United States Pharmacopeia (USP) Reference Standard
LS-2847
NSC 8035
NSC-8035
OR034315
STL280347
UN 1213
ZB011344
CHEBI:50569
DSSTox_CID_6837
AN-42989
ANW-16135
CJ-03148
DSSTox_GSID_26837
FCH1112076
KB-52722
SC-25600
TRA0071737
2-Methyl-1-propanol, acetate
ACN-S002418
DSSTox_RID_78223
MFCD00008932
ZINC00388187
AI3-15305
RTR-002127
TR-002127
AKOS015901357
I14-1498
J-002396
BRN 1741909
FEMA No. 2175
FT-0621747
Tox21_201735
110-19-0
Isobutyl acetate, >=98%, FCC, FG
Isobutyl acetate, 98% 500ml
WLN: 1Y1 & 1OV1
MCULE-4530584087
NCGC00249107-01
NCGC00259284-01
CAS-110-19-0
EINECS 203-745-1
Isobutyl acetate [UN1213] [Flammable liquid]
Isobutyl acetate, natural, >=97%, FCC, FG
MolPort-001-787-808
Isobutyl acetate [UN1213] [Flammable liquid]
19682-EP2269975A2
19682-EP2269986A1
19682-EP2269997A2
19682-EP2270113A1
19682-EP2272537A2
19682-EP2272935A1
19682-EP2275415A2
19682-EP2275423A1
19682-EP2281821A1
19682-EP2287152A2
19682-EP2287154A1
19682-EP2305667A2
19682-EP2314576A1
19682-EP2380568A1
19682-EP2380873A1
4-02-00-00149 (Beilstein Handbook Reference)
InChI=1/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H
IUPAC name2-methylpropyl acetate
SMILESCC(C)COC(=O)C
InchiInChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
FormulaC6H12O2
PubChem ID8038
Molweight116.16
LogP1.17
Atoms20
Bonds19
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for isobutyl acetate is reported as 4.54X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that isobutyl acetate is expected to volatilize 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 5.2 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 4.9 days(SRC). Isobutyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isobutyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 17.8 mm Hg(3).
Literature: (1) Betterton EA; pp. 1-50 in Gas Pollut: Character Cycl., Nriagu JO ed., New York, NY: John Wiley and Sons (1992) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Pub Co (1994)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isobutyl acetate can be estimated to be 16(SRC). According to a classification scheme(2), this estimated Koc value suggests that isobutyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 20, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
17.8 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Volume 1 - C1 to C4 Compounds. Houston, TX: Gulf Publ Co. (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10n/aWeise et al., 2012
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiMuscodor Crispansn/aMitchell et al., 2010
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaKlebsiella Sp.n/aSchulz and Dickschat, 2007
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaXanthomonas Campestris Pv. Vesicatoria 85-10NBIIClosed airflow-system/GC-MS and PTR-MS
FungiPenicillium Commune PittDG18,MEAGC/MS
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaKlebsiella Sp.n/an/a


Propyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Propylester kyseliny octove
YKYONYBAUNKHLG-UHFFFAOYSA-N
Propyl ethanoate
Octan propylu
Propyl acetate
1-Acetoxypropane
acetic acid propyl
n-propanol acetate
n-Propyl ethanoate
4PA
Acetate de propyle normal
N-PROPYL ACETATE
Propyl acetate, analytical standard
Acetic acid propyl ester
ACETIC ACID,PROPYL ESTER
ACMC-1BVDG
CH3COOCH2CH2CH3
1-Propyl acetate
Acetic acid n-propyl ester
Propyl ester of acetic acid
Propylester kyseliny octove [Czech]
AC1L1Q10
Acetic acid, propyl ester
KSC175S2F
Propyl Acetate (Industrial Grade)
7322AF
CHEMBL44857
Octan propylu [Polish]
Propyl Acetate (Fragrance Grade)
Propyl Acetate, pharmaceutical secondary standard; traceable to USP
SCHEMBL14991
UN1276
4AWM8C91G6
A0044
CTK0H5922
HSDB 161
n-Propyl ester of acetic acid
Acetic acid, n-propyl ester
DB01670
NSC72025
Propyl acetate, 99%
RL00411
Acetate de propyle normal [French]
n-Propyl acetate (natural)
UNII-4AWM8C91G6
WLN: 3OV1
DTXSID6021901
LP066978
LS-3066
OR012097
OR200349
SBB060305
STL280317
UN 1276
CHEBI:40116
DSSTox_CID_1901
Propyl acetate, United States Pharmacopeia (USP) Reference Standard
ZINC1697403
AN-42947
ANW-16069
CJ-06610
CJ-28496
DSSTox_GSID_21901
KB-59994
NSC 72025
NSC-72025
TRA0009546
DSSTox_RID_76393
MFCD00009372
Propyl acetate, >=99.5%
ZINC01697403
AI3-24156
Propyl acetate, >=98%, FG
RTR-002068
ST51046519
TR-002068
AKOS008949448
J-002310
BRN 1740764
FEMA No. 2925
FT-0082288
FT-0621756
FT-0627474
I14-17850
N-Propyl acetate LBG-64752
Tox21_202012
109-60-4
MCULE-7327042566
NCGC00249148-01
NCGC00259561-01
CAS-109-60-4
EINECS 203-686-1
n-Propyl acetate, 99% 500ml
Propyl acetate, natural, >=97%, FCC, FG
7728-EP2269986A1
7728-EP2281821A1
7728-EP2284159A1
7728-EP2287152A2
7728-EP2292606A1
7728-EP2295414A1
7728-EP2298729A1
7728-EP2298756A1
7728-EP2298763A1
7728-EP2305642A2
7728-EP2305667A2
7728-EP2308838A1
7728-EP2308857A1
7728-EP2380568A1
MolPort-001-768-946
28294-EP2277866A1
28294-EP2280014A2
28294-EP2287168A2
28294-EP2305676A1
28294-EP2305825A1
28294-EP2314577A1
n-Propyl acetate [UN1276] [Flammable liquid]
n-Propyl acetate [UN1276] [Flammable liquid]
4-02-00-00138 (Beilstein Handbook Reference)
InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H
IUPAC namepropyl acetate
SMILESCCCOC(=O)C
InchiInChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3
FormulaC5H10O2
PubChem ID7997
Molweight102.133
LogP0.8
Atoms17
Bonds16
H-bond Acceptor1
H-bond Donor0
Chemical Classificationesters

mVOC Specific Details

Volatilization
The Henry's Law constant for n-propyl acetate is reported as 2.18X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that n-propyl acetate is expected to volatilize 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 7 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 5.2 days(SRC). n-Propyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). n-Propyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 35.9 mm Hg(3).
Literature: (1) Staudinger J, Roberts PV; Crit Rev Environ Sci Technol 26: 205-97 (1996) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Yaws CL; Handbook of Vapor Pressure Vol 2 C5-C7 Compounds. Houston, TX: Gulf Publ Co TX (1994)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-propyl acetate can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-propyl acetate is expected to have very high mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Jan, 2011. Available from, as of Oct 19, 2011: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
35.9 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure Volume 2 C5-C7 Compounds. Houston, TX; Gulf Publ. Co. (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber Rufum March et al., 2006
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiTuber RufumPressure balanced head-space sampling and GC/TOF-MSNo
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
FungiPenicillium Commune PittMEAGC/MS


Compound Details

Synonymous names
Dipropylmethane
Heptanen
Heptanes
IMNFDUFMRHMDMM-UHFFFAOYSA-N
Dipropyl methane
Eptani
Heptan
HEPTANE
Heptyl hydride
Skellysolve C
Gettysolve-C
Heptane, analytical standard
Heptane, Laboratory Reagent
n-Heptane
2ygu
AC1L1RWV
heptan-e
HP6
n-Heptan
n-Heptane, Spectrophotometric Grade
ACMC-1CCAB
Heptane, technical grade
n-Heptane Reagent Grade
n-Heptane, Environmental Grade
Heptane 96%
n-Heptane HPLC grade
n-Heptane, anhydrous
Heptane, for HPLC
Eptani [Italian]
Heptan [Polish]
heptan-3-yl
Heptane, pharmaceutical secondary standard; traceable to USP
Heptanen [Dutch]
HSDB 90
KSC177G3T
Pentane, ethyl-
7811AF
UN1206
CTK0H7339
n-Heptane, HPLC grade
Q0037
Q0041
S0279
WLN: 7H
CHEMBL134658
Heptane (GC grade)
Heptane (n-Heptane)
Heptane, spectrophotometric grade, 99%
n-C7H16
NSC62784
RL01771
456148SDMJ
Exxsol heptane (Salt/Mix)
LTBB002317
DTXSID6024127
Heptane, United States Pharmacopeia (USP) Reference Standard
Heptane, UV HPLC spectroscopic, mixture of isomers
LP074083
LP074084
LP080331
300108X
A807968
CHEBI:43098
DSSTox_CID_4127
Heptane, anhydrous, 99%
Heptane, purification grade, 99%
UNII-456148SDMJ
ZINC1691363
AN-23243
CJ-28194
DSSTox_GSID_24127
Heptane-1,1,1-triylradical
KB-52381
LS-74295
NSC 62784
NSC-62784
SC-27097
DSSTox_RID_77301
Heptane, 99.5%
Heptane, AR, >=99%
Heptane, LR, >=99%
LMFA11000575
MFCD00009544
AI3-28784
Heptane, HPLC grade, >=99%
Heptane, UV HPLC spectroscopic, 95%
RTR-005469
TR-005469
AKOS009158011
Heptane, for HPLC, >=96%
Heptane, for HPLC, >=99%
I14-2704
J-007700
FT-0659788
Heptane, biotech. grade, >=99%
Heptane, >=99% (capillary GC)
Heptane, ReagentPlus(R), 99%
Tox21_201213
142-82-5
F1908-0180
Heptane, ASTM, 99.8%
UN 1206 (Related)
CH3-[CH2]5-CH3
Heptane, B&J Brand (product of Burdick & Jackson)
Heptane, UV HPLC spectroscopic, 99.5%
8031-33-2
Heptane, for HPLC, >=99.5%
Heptane, SAJ special grade, >=99.0%
MCULE-5817084747
NCGC00248959-01
NCGC00258765-01
CAS-142-82-5
EINECS 205-563-8
Heptane, p.a., 95%
Heptane, SAJ first grade, >=98.0%
44607-13-8
Heptanes [UN1206] [Flammable liquid]
935-EP2269651A2
935-EP2269977A2
935-EP2269986A1
935-EP2269989A1
935-EP2270000A1
935-EP2270011A1
935-EP2272537A2
935-EP2272822A1
935-EP2272826A1
935-EP2272830A1
935-EP2272837A1
935-EP2272841A1
935-EP2272972A1
935-EP2272973A1
935-EP2274983A1
935-EP2275401A1
935-EP2275403A1
935-EP2275410A1
935-EP2275411A2
935-EP2277861A1
935-EP2277872A1
935-EP2277878A1
935-EP2277898A2
935-EP2279741A2
935-EP2279751A2
935-EP2280000A1
935-EP2280001A1
935-EP2280005A1
935-EP2280006A1
935-EP2280012A2
935-EP2280013A1
935-EP2280014A2
935-EP2281559A1
935-EP2281813A1
935-EP2281821A1
935-EP2281822A1
935-EP2283811A1
935-EP2284148A1
935-EP2286811A1
935-EP2287141A1
935-EP2287152A2
935-EP2287153A1
935-EP2287154A1
935-EP2287168A2
935-EP2289509A2
935-EP2289879A1
935-EP2289884A1
935-EP2289890A1
935-EP2289965A1
935-EP2292233A2
935-EP2292576A2
935-EP2292592A1
935-EP2292607A2
935-EP2292609A1
935-EP2292612A2
935-EP2292622A1
935-EP2292628A2
935-EP2295401A2
935-EP2295409A1
935-EP2295410A1
935-EP2295411A1
935-EP2295417A1
935-EP2295418A1
935-EP2295423A1
935-EP2295429A1
935-EP2295437A1
935-EP2295439A1
935-EP2298742A1
935-EP2298743A1
935-EP2298751A2
935-EP2298755A1
935-EP2298766A1
935-EP2298767A1
935-EP2298775A1
935-EP2298828A1
935-EP2299326A1
935-EP2301544A1
935-EP2301918A1
935-EP2301923A1
935-EP2301924A1
935-EP2301931A1
935-EP2301933A1
935-EP2301939A1
935-EP2302015A1
935-EP2305625A1
935-EP2305627A1
935-EP2305642A2
935-EP2305647A1
935-EP2305649A1
935-EP2305655A2
935-EP2305658A1
935-EP2305666A1
935-EP2305667A2
935-EP2305668A1
935-EP2305672A1
935-EP2305675A1
935-EP2305676A1
935-EP2305685A1
935-EP2305686A1
935-EP2305687A1
935-EP2305695A2
935-EP2305696A2
935-EP2305697A2
935-EP2305698A2
935-EP2305808A1
935-EP2305825A1
935-EP2308471A1
935-EP2308479A2
935-EP2308848A1
935-EP2308851A1
935-EP2308857A1
935-EP2308867A2
935-EP2308870A2
935-EP2308872A1
935-EP2308926A1
935-EP2311802A1
935-EP2311803A1
935-EP2311814A1
935-EP2311820A1
935-EP2311821A1
935-EP2311823A1
935-EP2311824A1
935-EP2311827A1
935-EP2311829A1
935-EP2311830A1
935-EP2314295A1
935-EP2314576A1
935-EP2314591A1
935-EP2314593A1
935-EP2316824A1
935-EP2316829A1
935-EP2316832A1
935-EP2316833A1
935-EP2316836A1
935-EP2371795A1
935-EP2371797A1
935-EP2371798A1
935-EP2371800A1
935-EP2371804A1
935-EP2374454A1
935-EP2374783A1
935-EP2377841A1
935-EP2377847A1
935-EP2380568A1
935-EP2380874A2
5105-EP2269989A1
5105-EP2272829A2
5105-EP2272837A1
5105-EP2272841A1
5105-EP2275407A1
5105-EP2275411A2
5105-EP2275419A2
5105-EP2275469A1
5105-EP2277878A1
5105-EP2280001A1
5105-EP2280014A2
5105-EP2281559A1
5105-EP2287154A1
5105-EP2287168A2
5105-EP2287940A1
5105-EP2289509A2
5105-EP2289897A1
5105-EP2289965A1
5105-EP2292628A2
5105-EP2295401A2
5105-EP2295429A1
5105-EP2298745A1
5105-EP2298755A1
5105-EP2298828A1
5105-EP2301983A1
5105-EP2305683A1
5105-EP2305825A1
5105-EP2308861A1
5105-EP2308926A1
5105-EP2309564A1
5105-EP2311801A1
5105-EP2311802A1
5105-EP2311803A1
5105-EP2311820A1
5105-EP2311821A1
5105-EP2311823A1
5105-EP2311830A1
5105-EP2311839A1
5105-EP2314576A1
5105-EP2314577A1
5105-EP2314589A1
5105-EP2316837A1
5105-EP2371814A1
5105-EP2371831A1
5105-EP2380874A2
Heptane, puriss., >=99% (GC)
MolPort-001-783-726
Heptanes [UN1206] [Flammable liquid]
19042-EP2272846A1
19042-EP2275403A1
19042-EP2275408A1
19042-EP2275422A1
19042-EP2277868A1
19042-EP2277869A1
19042-EP2277870A1
19042-EP2292608A1
19042-EP2305808A1
19042-EP2308851A1
19042-EP2308852A1
19042-EP2308866A1
19042-EP2314576A1
19042-EP2314580A1
25659-EP2292616A1
25659-EP2314580A1
Heptane, p.a., 95.0%
Heptane, for preparative HPLC, >=99.7% (GC)
n-Heptane HPLC, UV-IR min. 99%, isocratic grade
n-Heptane, Environmental, 96.0% min. 1L
Heptane, HPLC Plus, for HPLC, GC, and residue analysis, 99%
Heptane, p.a., 88.0-92.0%
Heptane, puriss. p.a., >=99.5% (GC)
Heptane, PRA grade, 96% n-isomer basis, >=99.9% C7 isomers basis
B7F4D751-FB0E-4F48-9829-D952CEC36530
Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H
IUPAC nameheptane
SMILESCCCCCCC
InchiInChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
FormulaCH3(CH2)5CH3
PubChem ID8900
Molweight100.205
LogP3.58
Atoms23
Bonds22
H-bond Acceptor0
H-bond Donor0
Chemical Classificationalkanes

mVOC Specific Details

Volatilization
The Henry's Law constant for n-heptane is estimated as 1.8 atm-cu m/mole(SRC) derived from its vapor pressure, 46 mm Hg(1), and water solubility, 3.4 mg/L(2). This Henry's Law constant indicates that n-heptane 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 2.9 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 4.0 days(SRC). n-Heptane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of n-heptane from dry soil surfaces may exist(SRC) based upon a vapor pressure of 46 mm Hg(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 et al; Handbook of Aqueous Solubility Data. 2nd Edition. Boca Raton, FL: CRC Press, p. 437 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Literature: #In a study quantifying the passive volatilization of a synthetic gasoline and its individual components in three air-dried soils over a period of up to 16 days, n-heptane had a volatilization half-life of approximately 10 hours in a loamy sand at a depth of 50 mm(1). Using different soil types, n-heptane, at a depth of 50 mm, volatilized first from sand, followed by a loamy sand and finally a silt loam, showing that as the particle size of the soil decreased and the clay and organic content matter increased, the volatilization rate decreased(1). Complete volatilization of n-heptane from a tray containing a gasoline pool thickness of 7 mm at a temperature of 18.5 deg C occurred after approximately 5.6 hours(1). In a study in which a jet fuel mixture was incubated in freshwater from the Escambia River, FL at 25 deg C, a 99% loss of n-heptane in the controls was attributed to evaporation(2). n-Heptane as a component of missile fuel was also lost to volatilization within 5 hours when incubated with water from the Range Point salt marsh, FL(3). n-Heptane degradation was observed in active and sterile sandy loam treated with JP-4 jet fuel (10 uL per gram of soil)(4). The concentration of n-heptane at 0 time was 0.277 ug/mL in the active soil and 0.235 ug/mL in the sterile soil while the concentrations in both soils were 0 ug/mL when they were tested a second time after 5 days; evaporation was considered to be the primary removal process(4).
Literature: (1) Arthurs P et al; J Soil Contam 4: 123-35 (1995) (2) Spain JC et al; Degrad of Jet Fuel Hydrocarbons by Aquatic Microbial Communities. Tyndall AFB, FL: Air Force Eng Serv Ctr AFESC/ESL-TR-83-26 NTIS AD-A139791/8 p. 226 (1983) (3) Spain JC, Somerville CC; Chemosphere 14: 239-48 (1985) (4) Dean-Ross D; Bull Environ Contam Toxicol 51: 596-99 (1993)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of n-heptane can be estimated to be 240(SRC). According to a classification scheme(2), this estimated Koc value suggests that n-heptane is expected to have moderate mobility in soil.
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of October 1, 2013: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983)
Vapor Pressure
PressureReference
4.60X10+1 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
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaHaemophilus Influenzaecould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaLegionella Pneumophilacould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
BacteriaMoraxella Catarrhaliscould serve as potential biomarkers to distinguish between viruses and bacteriaQader et al., 2015
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
BacteriaLactobacillus Salivarius DSM 20555 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaPropionibacterium Acidifaciens DSM 21887 as a biomarker for a breath test for detection of cariesHertel et al., 2015
BacteriaStreptococcus Mutans DSM 20523 as a biomarker for a breath test for detection of cariesHertel et al., 2015
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaHaemophilus Influenzaeblood cultureSPME/GC-MS No
BacteriaLegionella Pneumophilablood cultureSPME/GC-MS No
BacteriaMoraxella Catarrhalisblood cultureSPME/GC-MS No
FungiPenicillium Commune PittDG18GC/MS
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideMalt extract/Low mediumGC/MS
BacteriaLactobacillus Salivarius DSM 20555Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaPropionibacterium Acidifaciens DSM 21887Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS
BacteriaStreptococcus Mutans DSM 20523Brain-Heart-Infusion agarTenaxâ„¢-trap/GC-MS