Results for:
Species: Penicillium digitatum

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
Bicarburretted hydrogen
Ethyleneradical
methylenecarbonyl group
POLYETHYLENE
Plastipore
Aethylen
Alkathene
Ambythene
ETHYLENE
Ethylene polymers
SNVLJLYUUXKWOJ-UHFFFAOYSA-N
VGGSQFUCUMXWEO-UHFFFAOYSA-N
Acetene
Aethen
Athylen
Ethene
Etherin
Ethylen
Ethylene polymer
Etileno
Liquid ethylene
methylene carbon
Polyethylene as
Bakelite DYNH
Elayl
Grex
Hizex
Liquid ethyene
Carlona PXB
Ethylene, compressed
Olefiant gas
Bicolene C
Epolene C
Epolene E
Epolene N
Polyethylene, medium density
Aldyl A
Bulen A
Polyethylene granules, high density
BPE-I
CH2=CH2
Courlene-X3
Ethene, homopolymer, chlorinated, chlorosulfonated
Ethylene, pure
H2C=CH2
HI-Fax
poly(ethylene)
Polyethylene,chlorinated 140B
Alcowax 6
C2H4
AC1L1MA0
AC1O5DW5
Athylen [German]
OR1710
UN1038
UN1962
1,2-ethylene
CTK2H7852
Ethylene, refrigerated liquid (cryogenic liquid)
HSDB 168
Alathon 7140
Alathon 7511
Alithon 7050
Amoco 610A4
Bakelite DFD 330
CHEMBL117822
Ethylene (8CI)
91GW059KN7
Allied PE 617
Alphex FIT 221
Bakelite DHDA 4080
Bareco polywax 2000
C06547
C19503
Ethene (9CI)
DTXSID1026378
LS-2175
LS-2296
OR079736
OR079762
OR326652
OR336843
UN 1038
UN 1962
CHEBI:18153
ethan-1,2-diyl
R-1150
UNII-91GW059KN7
ACM2669898
AN-23824
CMC_13849
Ethylene, >=99.5%
Ethylene, >=99.9%
FCH1113777
Polyethylene as med Mol. Wt.
SC-46754
Bralen KB 2-11
Caswell No. 436
MFCD00084423
ZX-AT020153
Bareco wax C 7500
Polyethylene, low density, <=400 micron
AKOS015915514
EPA Pesticide Chemical Code 041901
Ethylene, 99.99%
FT-0626287
74-85-1
Ethylene, purum, >=99.9%
I14-54492
Polyethylene, low density, 1000 micron
I14-114237
9002-88-4
MCULE-9947181734
EINECS 200-815-3
33060-30-9
56453-76-0
87701-64-2
87701-65-3
MolPort-001-760-368
Ethylene, compressed [UN1962] [Flammable gas]
14736-EP2275408A1
14736-EP2284166A1
14736-EP2289483A1
14736-EP2289896A1
14736-EP2292608A1
14736-EP2295422A2
14736-EP2298749A1
14736-EP2316830A2
14736-EP2371806A1
14736-EP2371807A1
14736-EP2371823A1
14736-EP2377844A2
16123-EP2281563A1
16123-EP2308848A1
16123-EP2316459A1
38154-EP2272848A1
38154-EP2301927A1
38154-EP2311796A1
38154-EP2311797A1
38154-EP2311798A1
38154-EP2311799A1
38154-EP2374526A1
73866-EP2270101A1
73866-EP2289891A2
73866-EP2308926A1
Ethylene, Messer(R) CANGas, 99.98%
Ethylene, compressed [UN1962] [Flammable gas]
Polyethylene, UHMW, >150 micron, MW 3-6 million
Ethylene, puriss., >=99.95% (GC)
Ethylene, refrigerated liquid (cryogenic liquid) [UN1038] [Flammable gas]
Polyethylene rod, High Density, 16mm (0.63in) dia
Polyethylene rod, High Density, 19mm (0.75in) dia
Polyethylene rod, Low Density, 16mm (0.63in) dia
Polyethylene rod, Low Density, 19mm (0.75in) dia
Polyethylene sheet, High Density, 12.7mm (0.5in) thick
Polyethylene sheet, Low Density, 12.7mm (0.5in) thick
Polyethylene sheet, Low Density, 4.8mm (0.19in) thick
Ethylene, refrigerated liquid (cryogenic liquid) [UN1038] [Flammable gas]
Polyethylene rod, High Density, 12.7mm (0.5in) dia
Polyethylene rod, Low Density, 12.7mm (0.5in) dia
Polyethylene sheet, High Density, 1.6mm (0.063in) thick
Polyethylene sheet, High Density, 6.35mm (0.25in) thick
Polyethylene sheet, Low Density, 1.6mm (0.063in) thick
Polyethylene sheet, Low Density, 6.35mm (0.25in) thick
Polyethylene rod, High Density, 6.35mm (0.25in) dia
Polyethylene rod, Low Density, 6.35mm (0.25in) dia
Polyethylene sheet, High Density, 3.18mm (0.125in) thick
Polyethylene sheet, Low Density, 3.18mm (0.125in) thick
Microorganism:

Yes

IUPAC nameethene
SMILESC=C
InchiInChI=1S/C2H4/c1-2/h1-2H2
FormulaC2H4
PubChem ID6325
Molweight28.054
LogP1.11
Atoms6
Bonds5
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkenes

mVOC Specific Details

Volatilization
The Henry's Law constant for ethylene is 0.228 atm-cu m/mole(1). This Henry's Law constant indicates that ethylene 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 30 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)(2) is estimated as 2 days(SRC). Ethylene's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethylene is expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 5.21X10+4 mm Hg(3).
Literature: (1) Wasik SP, Tsang W; J Phys Chem 74: 2970-6 (1970) (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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of ethylene is estimated as 98(SRC), using a log Kow of 1.13(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethylene is expected to have 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) 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
5.21X10+4 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
BacteriaClostridium Sp.n/aStotzky and Schenk, 1976
BacteriaPseudomonas Solanacearumn/aStotzky and Schenk, 1976
BacteriaStreptomyces Spp.n/aStotzky and Schenk, 1976
FungiAspergillus Clavatusn/aStotzky and Schenk, 1976
FungiBlastomyces Dermatitidisn/aStotzky and Schenk, 1976
FungiCeratocystis Fimbriatan/aStotzky and Schenk, 1976
FungiMucor Hiemalisn/aStotzky and Schenk, 1976
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
FungiTuber Borchii 43BOInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
FungiTuber Borchii ATCC 96540Induce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
FungiTuber MelanosporumInduce alterations in root morphology of the host Cistus incanus and the nonhost Arabidopsis (Arabidopsis thaliana ; i.e. primary root shortening, lateral root formation, root hair stimulation)Splivallo et al., 2009
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaClostridium Sp.n/an/a
BacteriaPseudomonas Solanacearumn/an/a
BacteriaStreptomyces Spp.n/an/a
FungiAspergillus Clavatusn/an/a
FungiBlastomyces Dermatitidisn/an/a
FungiCeratocystis Fimbriatan/an/a
FungiMucor Hiemalisn/an/a
FungiPenicillium Digitatumn/an/a
FungiTuber Borchii 43BOMalt extract agar SPME-GC-MS
FungiTuber Borchii ATCC 96540Malt extract agar SPME-GC-MS
FungiTuber MelanosporumMalt extract agar SPME-GC-MS


Acetylene

Mass-Spectra

Compound Details

Synonymous names
Polyacetylenes
Polyacetylene
Ethenylene
Acetylen
ACETYLENE
Azetylen
HSFWRNGVRCDJHI-UHFFFAOYSA-N
Narcylen
Vinylene
ETHENYLENE GROUP
Ethine
Ethyne
Vinylene radical
CH#CH
Ethin
HC#CH
Acetylene, dissolved
Welding Gas
Ethyne, homopolymer
C2H2
AC1L1MA3
UN1001
CTK1H3489
HSDB 166
OC7TV75O83
AC1Q2828
CHEMBL116336
C01548
UNII-OC7TV75O83
Carbon (C2)
DTXSID6026379
OR241809
OR247937
UN 1001
CHEBI:27518
ethen-1,2-diyl
AN-23825
LS-13953
[CH(CH)]
74-86-2
MCULE-9422154630
EINECS 200-816-9
25067-58-7
7777-EP2272828A1
7777-EP2272832A1
7777-EP2275417A2
7777-EP2275418A1
7777-EP2275427A1
7777-EP2275469A1
7777-EP2277848A1
7777-EP2280274A2
7777-EP2282200A2
7777-EP2284157A1
7777-EP2284159A1
7777-EP2284162A2
7777-EP2284163A2
7777-EP2287940A1
7777-EP2289965A1
7777-EP2292586A2
7777-EP2292604A2
7777-EP2295399A2
7777-EP2295412A1
7777-EP2295413A1
7777-EP2295433A2
7777-EP2295503A1
7777-EP2301536A1
7777-EP2301538A1
7777-EP2301937A1
7777-EP2305677A1
7777-EP2305808A1
7777-EP2305825A1
7777-EP2308843A1
7777-EP2308857A1
7777-EP2308861A1
7777-EP2308882A1
7777-EP2311455A1
7777-EP2311814A1
7777-EP2311836A1
7777-EP2316452A1
7777-EP2316905A1
7777-EP2316906A2
7777-EP2380867A1
Acetylene, dissolved [UN1001] [Flammable gas]
10951-EP2269610A2
10951-EP2272839A1
10951-EP2272840A1
10951-EP2277848A1
10951-EP2277881A1
10951-EP2281818A1
10951-EP2289510A1
10951-EP2289518A1
10951-EP2292231A1
10951-EP2298743A1
10951-EP2298767A1
10951-EP2298770A1
10951-EP2305653A1
10951-EP2314587A1
10951-EP2316457A1
10951-EP2316458A1
10951-EP2316825A1
10951-EP2316826A1
10951-EP2316827A1
10951-EP2316828A1
10951-EP2371811A2
16125-EP2281563A1
16125-EP2308848A1
16125-EP2316459A1
17246-EP2272822A1
17246-EP2272832A1
17246-EP2272843A1
17246-EP2275469A1
17246-EP2277858A1
17246-EP2281817A1
17246-EP2284169A1
17246-EP2287161A1
17246-EP2287162A1
17246-EP2287940A1
17246-EP2289965A1
17246-EP2292593A2
17246-EP2295414A1
17246-EP2298767A1
17246-EP2298828A1
17246-EP2301922A1
17246-EP2301932A1
17246-EP2301983A1
17246-EP2305672A1
17246-EP2305695A2
17246-EP2305696A2
17246-EP2305697A2
17246-EP2305698A2
17246-EP2308510A1
17246-EP2308828A2
17246-EP2308882A1
17246-EP2308926A1
17246-EP2308960A1
17246-EP2309564A1
17246-EP2309584A1
17246-EP2311850A1
17246-EP2314586A1
17246-EP2314587A1
38152-EP2301932A1
38152-EP2311796A1
38152-EP2311797A1
38152-EP2311798A1
38152-EP2311799A1
Acetylene, dissolved [UN1001] [Flammable gas]
Microorganism:

Yes

IUPAC nameacetylene
SMILESC#C
InchiInChI=1S/C2H2/c1-2/h1-2H
FormulaC2H2
PubChem ID6326
Molweight26.038
LogP0.15
Atoms4
Bonds3
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkines alkynes

mVOC Specific Details

Volatilization
The Henry's Law constant for acetylene is estimated as 2.2X10-2 atm-cu m/mole(SRC) derived from its vapor pressure, 3.65X10+4 mm Hg(1), and water solubility, 1,200 mg/L(2). This Henry's Law constant indicates that acetylene 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 1.5 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 2 days(SRC). Acetylene's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of acetylene from dry soil surfaces will 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 (1998) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Ratin, FL: CRC Press, p. 20 (2010) (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 acetylene is estimated as 2(SRC), using a log Kow of 0.37(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that acetylene is expected to have very high mobility in soil. Less than 1 ppm of gas acetylene was absorbed to dry soil and a maximum of 90 ppm of acetylene was absorbed to moist soil samples taken from 6 soil samples from Oregon, Iowa and Saskatchewan, Canada(4).
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 Jan 15, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Smith et al.; Soil Science 116: 313-319 (1973)
Vapor Pressure
PressureReference
3.65X10+4 mm Hg at 25 deg C (est)Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis (1998)

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
FungiPenicillium Digitatumn/aStotzky and Schenk, 1976
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
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


Prop-1-ene

Mass-Spectra

Compound Details

Synonymous names
Methylethylene
Methylethene
Propene,ammoxidized,by-productsfrom
PROPYLENE
QQONPFPTGQHPMA-UHFFFAOYSA-N
Propene
Polypropylene, isotatic
1-methylethylene
2-methylethylene
n-propylene
AC1L1QLA
AC1Q2CAM
CH3CH=CH2
propylene, various grades
1-Propylene
ACMC-1BBRS
1-Propene
1-Propene,ammoxidized,by-productsfrom,thermal-cracked
Polipropene 25
Propene, pure
Hydrocarbons, C3
1-Propene, homopolymer
AUG1H506LY
CH2=CH-CH3
Propylene see also Petroleum gases, liquefied
Propylene, >=99%
prop-1-ene
UN1077
UNII-AUG1H506LY
2,2-propylene
c0067
CTK0H6486
HSDB 175
Propene, ammoxidized, by-products from
1-Propene, homopolymer, isotactic
CHEMBL117213
LS-571
RL00588
C11505
CCRIS 1356
DTXSID5021205
OR079717
OR116117
OR205597
OR225679
OR238733
propan-1,2-diyl
propane-1,2-diyl
UN 1077
CHEBI:16052
ETHENYL, 1-METHYL-
NCI-C50077
R 1270
R-1270
MFCD00084447
TC-165351
AKOS009156831
FT-0632493
115-07-1
676-63-1
EINECS 204-062-1
EINECS 292-050-7
25085-53-4
33004-01-2
90530-12-4
97102-85-7
8241-EP2316824A1
Propylene, 99.5%, Messer(R) CANGas
10949-EP2269610A2
10949-EP2270010A1
10949-EP2270113A1
10949-EP2272822A1
10949-EP2272935A1
10949-EP2272972A1
10949-EP2272973A1
10949-EP2275413A1
10949-EP2275417A2
10949-EP2275420A1
10949-EP2277848A1
10949-EP2277867A2
10949-EP2277872A1
10949-EP2277945A1
10949-EP2280003A2
10949-EP2281823A2
10949-EP2284162A2
10949-EP2284163A2
10949-EP2286812A1
10949-EP2287156A1
10949-EP2289510A1
10949-EP2289868A1
10949-EP2289876A1
10949-EP2289890A1
10949-EP2292589A1
10949-EP2292593A2
10949-EP2292597A1
10949-EP2292604A2
10949-EP2295399A2
10949-EP2295407A1
10949-EP2295414A1
10949-EP2298736A1
10949-EP2298743A1
10949-EP2298744A2
10949-EP2298747A1
10949-EP2298770A1
10949-EP2298778A1
10949-EP2298828A1
10949-EP2299326A1
10949-EP2301922A1
10949-EP2301937A1
10949-EP2305641A1
10949-EP2305642A2
10949-EP2305653A1
10949-EP2305654A1
10949-EP2305662A1
10949-EP2305683A1
10949-EP2308510A1
10949-EP2308828A2
10949-EP2308843A1
10949-EP2308862A1
10949-EP2308877A1
10949-EP2311815A1
10949-EP2311824A1
10949-EP2311839A1
10949-EP2314579A1
10949-EP2314584A1
10949-EP2314589A1
10949-EP2316457A1
10949-EP2316458A1
10949-EP2316825A1
10949-EP2316826A1
10949-EP2316827A1
10949-EP2316828A1
10949-EP2316837A1
10949-EP2370380A2
10949-EP2371810A1
10949-EP2372017A1
10949-EP2374780A1
10949-EP2374781A1
10949-EP2374788A1
10949-EP2377842A1
10949-EP2380661A2
10949-EP2380867A1
16128-EP2281563A1
16128-EP2308848A1
16128-EP2316459A1
17194-EP2272835A1
17194-EP2272843A1
17194-EP2272844A1
17194-EP2281817A1
17194-EP2314586A1
27387-EP2275412A1
27387-EP2275420A1
27387-EP2292589A1
27387-EP2295414A1
27387-EP2295416A2
27387-EP2295426A1
27387-EP2295427A1
27387-EP2298748A2
27387-EP2298767A1
27387-EP2305685A1
27387-EP2305686A1
27387-EP2308960A1
27387-EP2311825A1
27387-EP2311841A1
27387-EP2314587A1
92645-EP2277881A1
92645-EP2289518A1
92645-EP2292231A1
92645-EP2305653A1
92645-EP2305654A1
92646-EP2292231A1
92646-EP2305653A1
100787-EP2301927A1
100787-EP2374780A1
147432-EP2289891A2
147432-EP2292589A1
Polypropylene sheet, 12.7mm (0.5in) thick
Propylene see also Petroleum gases, liquefied [UN1077] [Flammable gas]
Polypropylene sheet, 1.6mm (0.063in) thick
Polypropylene sheet, 6.36mm (0.25in) thick
Polypropylene sheet, 3.18mm (0.125mm) thick
Propylene see also Petroleum gases, liquefied [UN1077] [Flammable gas]
InChI=1/C3H6/c1-3-2/h3H,1H2,2H
Microorganism:

Yes

IUPAC nameprop-1-ene
SMILESCC=C
InchiInChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
FormulaC3H6
PubChem ID8252
Molweight42.081
LogP1.49
Atoms9
Bonds8
H-bond Acceptor0
H-bond Donor0
Chemical ClassificationAlkenes

mVOC Specific Details

Volatilization
The experimental Henry's Law constant for propylene is 1.96X10-1 atm-cu m/mole(1). This Henry's Law constant indicates that propylene 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 0.7 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 3 days(SRC). Propylene's measured Henry's Law constant indicates that volatilization from moist soil surfaces will occur(SRC). The potential for volatilization of propylene from dry soil surfaces exists based upon a vapor pressure of 8690 mm Hg(3).
Literature: (1) Wasik SP, Tsang W; J Phys Chem 74: 2970-76 (1970) (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. Washington, DC: Taylor and Francis (1989)
Soil Adsorption
The Koc of propylene is estimated as 220(SRC), using a log Kow of 1.77(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that propylene 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. 6 (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
8.69X10+3 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.

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


Ethyl Acetate

Mass-Spectra

Compound Details

Synonymous names
Essigsaeureethylester
Acetoxyethane
Aethylacetat
Ethylacetaat
Ethylacetate
Essigester
Ethylazetat
Acetidin
Ethylester kyseliny octove
XEKOWRVHYACXOJ-UHFFFAOYSA-N
acet-ethylester
Acetate d'ethyle
Ethyl ethanoate
Vinegar naphtha
acetic acid ethylester
acetic-acid-ethylester
AcOEt
ehtyl acetate
ETHYL ACETATE
ethyl-acetate
EtOAc
Acetic ester
Acetic ether
Acetyl ester
EEE
ethyl acetat
Ethyl Acetate Natural
Ethyl acetate, Spectrophotometric Grade
Ethyl ester
Octan etylu
1-acetoxyethane
acetic ethyl ester
ethyl acetate ester
Ethyl acetic ester
Acetato de etilo
acetic acid ethyl
Ethyl acetate, analytical standard
Ethyl acetate, Environmental Grade
Nat.Ethyl Acetate
acet-eth-ester
Acetic acid ethyl ester
ACETIC ACID,ETHYL ESTER
ACMC-1BTXP
Ethyl acetate HPLC grade
Aethylacetat [German]
CH3COOC2H5
Ethyl Acetate Reagent Grade ACS
AC1L1RU4
AC1Q35EC
Essigester [German]
Ethyl Acetate, HPLC
Ethylacetaat [Dutch]
ETHYL ACETATE, ACS
Ethyl acetate, ACS reagent
Ethyl ester of acetic acid
Ethyle(acetate d')
Etile(acetato di)
Acetate d'ethyle [French]
Acetic acid, ethyl ester
Ethyl acetate, ACS grade
Ethyl acetate, HPLC Grade
Ethylester kyseliny octove [Czech]
HSDB 83
KSC492C3D
UNII-LM8ZO3J16V component XEKOWRVHYACXOJ-UHFFFAOYSA-N
CHEMBL14152
Ethyl acetate (natural)
Ethyl acetate, for HPLC
UN1173
A0030
c0036
CTK3J2131
E1504
Ethyl acetate GC, for residue analysis
Octan etylu [Polish]
Q0040
Q0044
Ethyl acetate (NF)
Ethyl acetate [NF]
Ethyle (acetate d')
Etile (acetato di)
LS-831
NSC70930
RL01740
76845O8NMZ
Acetato de etilo [Spanish]
C00849
CCRIS 6036
D02319
LTBB002232
RCRA waste number U112
WLN: 2OV1
ZINC895412
DTXSID1022001
OR000208
OR219292
OR253316
OR253317
STL282717
UN 1173
ZB015033
300085X
A807811
CHEBI:27750
DSSTox_CID_2001
Ethyl acetate, United States Pharmacopeia (USP) Reference Standard
UNII-76845O8NMZ
AN-23212
ANW-42221
CH3-CO-O-CH3
DSSTox_GSID_22001
Ethyl Acetate, pharmaceutical secondary standard; traceable to USP, PhEur
KB-51510
NSC 70930
NSC-70930
SC-22781
BDBM50128823
Caswell No. 429
DSSTox_RID_76453
MFCD00009171
ZINC00895412
AI3-00404
Ethyl acetate, >=99.5%
Ethyl acetate, tested according to Ph.Eur.
RTR-005372
TR-005372
AKOS000121947
EPA Pesticide Chemical Code 044003
Epitope ID:116868
Ethyl acetate, 99.9%
Ethyl acetate, AR, >=99%
Ethyl acetate, LR, >=99%
I14-2577
J-007556
J-521240
RCRA waste no. U112
FEMA No. 2414
FT-0621744
FT-0693343
Ethyl acetate, >82% in a non hazardous diluent
Ethyle (acetate d') [French]
Etile (acetato di) [Italian]
Ethyl acetate, anhydrous, 99.8%
ETHYL, 1-(ACETYLOXY)-
ETHYL, 2-(ACETYLOXY)-
Tox21_111166
Tox21_202512
141-78-6
F0001-0489
Ethyl acetate, >=99%, FCC, FG
Ethyl acetate, ACS reagent, >=99.5%
MCULE-6628539781
NCGC00091766-01
NCGC00260061-01
CAS-141-78-6
EINECS 205-500-4
Ethyl acetate, capillary GC grade, >=99.5%
Ethyl acetate, for HPLC, >=99.5%
Ethyl acetate, for HPLC, >=99.7%
Ethyl acetate, for HPLC, >=99.8%
Ethyl acetate, HPLC grade, 99.8%
Ethyl acetate, JIS special grade, >=99.5%
Ethyl acetate, PRA grade, >=99.5%
Ethyl acetate, SAJ first grade, >=99.0%
936-EP0930075A1
936-EP1441224A2
936-EP2269610A2
936-EP2269651A2
936-EP2269975A2
936-EP2269977A2
936-EP2269986A1
936-EP2269987A1
936-EP2269988A2
936-EP2269989A1
936-EP2269990A1
936-EP2269992A1
936-EP2269993A1
936-EP2269994A1
936-EP2269997A2
936-EP2270000A1
936-EP2270003A1
936-EP2270004A1
936-EP2270006A1
936-EP2270008A1
936-EP2270009A1
936-EP2270011A1
936-EP2270014A1
936-EP2270015A1
936-EP2270113A1
936-EP2270114A1
936-EP2272509A1
936-EP2272516A2
936-EP2272517A1
936-EP2272537A2
936-EP2272813A2
936-EP2272817A1
936-EP2272822A1
936-EP2272825A2
936-EP2272827A1
936-EP2272829A2
936-EP2272830A1
936-EP2272832A1
936-EP2272834A1
936-EP2272835A1
936-EP2272839A1
936-EP2272840A1
936-EP2272841A1
936-EP2272842A1
936-EP2272843A1
936-EP2272844A1
936-EP2272847A1
936-EP2272848A1
936-EP2272849A1
936-EP2272935A1
936-EP2272972A1
936-EP2272973A1
936-EP2274983A1
936-EP2275102A1
936-EP2275105A1
936-EP2275395A2
936-EP2275398A1
936-EP2275401A1
936-EP2275403A1
936-EP2275404A1
936-EP2275407A1
936-EP2275410A1
936-EP2275411A2
936-EP2275412A1
936-EP2275413A1
936-EP2275414A1
936-EP2275415A2
936-EP2275419A2
936-EP2275420A1
936-EP2275421A1
936-EP2275423A1
936-EP2275469A1
936-EP2277565A2
936-EP2277566A2
936-EP2277567A1
936-EP2277568A2
936-EP2277569A2
936-EP2277570A2
936-EP2277858A1
936-EP2277861A1
936-EP2277865A1
936-EP2277866A1
936-EP2277867A2
936-EP2277872A1
936-EP2277874A1
936-EP2277875A2
936-EP2277876A1
936-EP2277878A1
936-EP2277879A1
936-EP2277880A1
936-EP2277881A1
936-EP2277898A2
936-EP2279741A2
936-EP2279750A1
936-EP2279751A2
936-EP2280000A1
936-EP2280001A1
936-EP2280003A2
936-EP2280005A1
936-EP2280006A1
936-EP2280007A1
936-EP2280008A2
936-EP2280009A1
936-EP2280010A2
936-EP2280012A2
936-EP2280014A2
936-EP2281563A1
936-EP2281810A1
936-EP2281812A1
936-EP2281813A1
936-EP2281815A1
936-EP2281817A1
936-EP2281818A1
936-EP2281819A1
936-EP2281820A2
936-EP2281821A1
936-EP2281823A2
936-EP2281824A1
936-EP2281899A2
936-EP2283811A1
936-EP2283898A1
936-EP2284148A1
936-EP2284149A1
936-EP2284154A1
936-EP2284157A1
936-EP2284158A1
936-EP2284159A1
936-EP2284160A1
936-EP2284161A1
936-EP2284165A1
936-EP2284167A2
936-EP2284168A2
936-EP2284169A1
936-EP2284170A1
936-EP2284171A1
936-EP2284172A1
936-EP2284174A1
936-EP2284178A2
936-EP2284179A2
936-EP2286811A1
936-EP2286915A2
936-EP2287141A1
936-EP2287147A2
936-EP2287152A2
936-EP2287153A1
936-EP2287154A1
936-EP2287155A1
936-EP2287156A1
936-EP2287160A1
936-EP2287161A1
936-EP2287162A1
936-EP2287165A2
936-EP2287166A2
936-EP2287167A1
936-EP2287168A2
936-EP2287940A1
936-EP2289509A2
936-EP2289510A1
936-EP2289868A1
936-EP2289871A1
936-EP2289876A1
936-EP2289877A1
936-EP2289878A1
936-EP2289879A1
936-EP2289883A1
936-EP2289884A1
936-EP2289885A1
936-EP2289887A2
936-EP2289888A2
936-EP2289890A1
936-EP2289892A1
936-EP2289893A1
936-EP2289894A2
936-EP2289965A1
936-EP2292088A1
936-EP2292227A2
936-EP2292228A1
936-EP2292234A1
936-EP2292280A1
936-EP2292576A2
936-EP2292586A2
936-EP2292589A1
936-EP2292592A1
936-EP2292593A2
936-EP2292595A1
936-EP2292596A2
936-EP2292597A1
936-EP2292599A1
936-EP2292606A1
936-EP2292607A2
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Ethyl acetate, biotech. grade, >=99.8%
Ethyl acetate, ReagentPlus(R), >=99.5%
Ethyl acetate, ReagentPlus(R), >=99.8%
Ethyl acetate [UN1173] [Flammable liquid]
6822-EP1441224A2
Ethyl acetate, natural, >=99%, FCC, FG
MolPort-000-871-940
37556-EP2305808A1
37556-EP2311802A1
37556-EP2311803A1
Ethyl acetate, for residue analysis, suitable for 5000 per JIS
Ethyl acetate, Laboratory Reagent, >=99.0% (GC)
Ethyl acetate [UN1173] [Flammable liquid]
Ethyl acetate, >10 - 82% in a non hazardous diluent
Ethyl acetate, for HPLC, >=99.8% (GC)
Ethyl acetate, ACS, 99.5% min. 500ml
Ethyl acetate, HPLC, UV-IR min. 99.9 %, isocratic grade
Ethyl acetate, suitable for 300 per JIS, >=99.5%, for residue analysis
Ethyl acetate, suitable for 1000 per JIS, >=99.5%, for residue analysis
Ethyl acetate, HPLC Plus, for HPLC, GC, and residue analysis, 99.9%
Ethyl acetate, puriss. p.a., ACS reagent, >=99.5% (GC)
Ethyl acetate, puriss. p.a., free of higher boiling impurities, >=99.9% (GC)
ACETIC-2,2,2-D3 ACID,ETHYL-1,1,2,2,2-D5 ESTER
InChI=1/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H
Ethyl acetate, puriss., meets analytical specification of Ph. Eur., BP, NF, >=99.5% (GC)
Ethyl acetate, puriss. p.a., ACS reagent, reag. ISO, reag. Ph. Eur., >=99.5% (GC)
Microorganism:

Yes

IUPAC nameethyl acetate
SMILESCCOC(=O)C
InchiInChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
FormulaCH3COOC2H5
PubChem ID8857
Molweight88.106
LogP0.28
Atoms14
Bonds13
H-bond Acceptor1
H-bond Donor0
Chemical ClassificationEsters

mVOC Specific Details

Volatilization
The Henry's Law constant for ethyl acetate is 1.34X10-4 atm-cu m/mole(1). This Henry's Law constant indicates that ethyl 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)(3) is estimated as 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 6 days(SRC). Ethyl acetate's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Ethyl acetate is expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 93.2 mm Hg(3).
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 Jun 25, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (4) Daubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)
Soil Adsorption
The Koc of ethyl acetate is estimated as 18(SRC), using a log Kow of 0.73(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that ethyl acetate is expected to have very high mobility in soil(SRC). A log Ki (snow surface/air (cu m/sq m)) of -3.69 has been reported for sorption to snow(4).
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. 9 (1995) (2) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of Jun 25, 2014: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (3) Swann RL et al; Res Rev 85: 23 (1983) (4) Roth CM et al; Environ Sci Technol 38: 4078-4084 (2004)
Vapor Pressure
PressureReference
93.2 mm Hg at 25 deg CDaubert TE, Danner RP; Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, DC: Taylor and Francis, (1991)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiTuber SimoneaNoneNone March et al., 2006
FungiTuber Aestivumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Brumalen/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Melanosporumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Mesentericumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber MiesentericumNoneNone March et al., 2006
FungiTuber Rufumn/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTuber Simonean/aAyme Truffe of Grignan, 26230 France March et al., 2006
FungiTrichodema Pseudokoningiin/aWheatley et al., 1997
FungiTrichodema Viriden/aWheatley et al., 1997
BacteriaBacillus Amyloliquefaciens IN937an/aLee et al., 2012
BacteriaBacillus Subtilis GB03n/aLee et al., 2012
BacteriaEscherichia Colin/aHettinga et al., 2008
BacteriaLeuconostoc Citreum CIRM1455nagoat cheese wheyPogačić et al., 2016
BacteriaPaenibacillus Polymyxa E681n/aLee et al., 2012
BacteriaSerratia Spp. B2675n/aBruce et al., 2004
BacteriaSerratia Spp. B675n/aBruce et al., 2004
BacteriaStaphylococcus Aureusn/aHettinga et al., 2008
BacteriaStreptococcus Dysgalactiaen/aHettinga et al., 2008
BacteriaStreptococcus Uberisn/aHettinga et al., 2008
FungiAscocoryne Sarcoides NRRL 50072n/aMallette et al. 2012
FungiCandida Shehataecacti, fruits, insects, natural habitatsNout and Bartelt 1998
Fungi Ceratocystis FagacearumLin and Phelan 1994
FungiCeratocystis Sp.Enhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiDipodascus AggregatusEnhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiGeotrichum Candidumcompost mixed with milky fermented productZirbes et al. 2011
FungiMuscodor Crispansn/aMitchell et al., 2010
FungiNeurospora Sitophila ATCC 46892n/aPastore et al.,1994
FungiNeurospora Sp.n/aPastore et al., 1994
FungiPenicillium Commune Pittnain dry-cured meat products, cheeseSunesson et al., 1995
FungiPenicillium DigitatumSchnürer et al. 1999
FungiPichia AnomalaSchnürer et al. 1999
FungiSaccharomyces CerevisiaeEnhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiSaccharomyces Cerevisiae CR1control citrus black spot disease fermentation processesToffano et al. 2017
FungiSaccharomyces Cerevisiae Y1001n/aBruce et al., 2004
FungiThielaviopsis BasicolaEnhanced growth and sporulation of Pestalotia rhododendri at low concentrations. Inhibited growth and sporulation of Aspergillus niger.Stotzky and Schenk, 1976
FungiTuber Aestivumn/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Brumalen/aFortywoodland of the Basilicata regionMauriello et al., 2004
FungiTuber Melanosporumn/aAgricultural Centre of Castilla and León Community (Monasterio de la Santa Espina, Valladolid, Spain) and Navaleno (Soria, Spain).Diaz et al., 2003
FungiTuber BorchiiT. 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
FungiTuber SimoneaNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Aestivumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Brumalen/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Melanosporumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Mesentericumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber MiesentericumNonePressure balanced head-space sampling and GC/TOF-MSNo
FungiTuber Rufumn/aPressure balanced head-space sampling and GC/TOF-MS
FungiTuber Simonean/aPressure balanced head-space sampling and GC/TOF-MS
FungiTrichodema PseudokoningiiLow mediumGC/MS
FungiTrichodema VirideLow mediumGC/MS
BacteriaBacillus Amyloliquefaciens IN937aTryptic soy agarSPME coupled with GC-MS
BacteriaBacillus Subtilis GB03Tryptic soy agarSPME coupled with GC-MS
BacteriaEscherichia ColiMilkHS-SPME/GC-MS
BacteriaLeuconostoc Citreum CIRM1455curd-based broth mediumGC/MSYes
BacteriaPaenibacillus Polymyxa E681Tryptic soy agarSPME coupled with GC-MS
BacteriaSerratia Spp. B2675n/an/a
BacteriaSerratia Spp. B675n/an/a
BacteriaStaphylococcus AureusMilkHS-SPME/GC-MS
BacteriaStreptococcus DysgalactiaeMilkHS-SPME/GC-MS
BacteriaStreptococcus UberisMilkHS-SPME/GC-MS
FungiAscocoryne Sarcoides NRRL 50072Minimal mediumPTR-MS and SPME GC-MS
FungiCandida Shehataeyeast malt agarSPME, GC-MSyes
Fungi Ceratocystis Fagacearumno
FungiCeratocystis Sp.n/an/a
FungiDipodascus Aggregatusn/an/a
FungiGeotrichum Candidummedium 863SPME-GC-MSyes
FungiMuscodor Crispanspotato dextrose agarSPME-GC-MS
FungiNeurospora Sitophila ATCC 46892Malt extractHeadspace/gas chromatography
FungiNeurospora Sp.potato dextrose agardynamic headspace/gas chromatography
FungiPenicillium Commune PittMEAGC/MS
FungiPenicillium Digitatummalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiPichia Anomalamalt extract agar with 0.5-1.0% acetic acidTenaxGC,Chromosorb,HS-SPME, GC-MSno
FungiSaccharomyces Cerevisiaen/an/a
FungiSaccharomyces Cerevisiae CR1YEPDAGC/MSno
FungiSaccharomyces Cerevisiae Y1001n/an/a
FungiThielaviopsis Basicolan/an/a
FungiTuber Aestivumn/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Brumalen/amicroextraction-gas chromatography-mass spectrometry analysis (SPME-GC-MS)
FungiTuber Melanosporumn/aHeadspace solid-phase microextraction (HS-SPME) combined with GC-MS
FungiTuber BorchiiYes