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CAS Num: 000591-87-7
SMILES : O=C(OCC=C)C
CHEM : Acetic acid, 2-propenyl ester
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.22
Log Kow (Exper. database match) = 0.97
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 100.51 (Adapted Stein & Brown method)
Melting Pt (deg C): -70.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 32.2 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.3E+003 (Mean VP of Antoine & Grain methods)
BP (exp database): 103.5 deg C
VP (exp database): 2.72E+01 mm Hg (3.63E+003 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.735e+004
log Kow used: 0.97 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2.8e+004 mg/L (20 deg C)
Exper. Ref: NAGATO,N (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13296 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-004 atm-m3/mole (2.33E+001 Pa-m3/mole)
Group Method: 1.62E-004 atm-m3/mole (1.64E+001 Pa-m3/mole)
Exper Database: 1.28E-04 atm-m3/mole (1.30E+001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.445E-004 atm-m3/mole (2.477E+001 Pa-m3/mole)
VP: 32.2 mm Hg (source: MPBPVP)
WS: 1.74E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.97 (exp database)
Log Kaw used: -2.281 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.251
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8741
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
Biowin4 (Primary Survey Model) : 3.9323 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8264
Biowin6 (MITI Non-Linear Model): 0.9319
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7338
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 3.63E+003 Pa (27.2 mm Hg)
Log Koa (Koawin est ): 3.251
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-010
Octanol/air (Koa) model: 4.38E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-008
Mackay model : 6.62E-008
Octanol/air (Koa) model: 3.5E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.8366 E-12 cm3/molecule-sec
Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.611 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
4.8E-008 (Junge-Pankow, Mackay avg)
3.5E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.17 L/kg (MCI method)
Log Koc: 1.008 (MCI method)
Koc : 24.89 L/kg (Kow method)
Log Koc: 1.396 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6904 days (HL = 0.0204 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.120 (BCF = 1.32)
Log BAF Arnot-Gobas method (upper trophic) = 0.120 (BAF = 1.32)
log Kow used: 0.97 (expkow database)
Volatilization from Water:
Henry LC: 0.000128 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.598 hours
Half-Life from Model Lake : 145 hours (6.04 days)
Removal In Wastewater Treatment:
Total removal: 7.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 6.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.56 8.75 1000
Water 42.6 360 1000
Soil 54.8 720 1000
Sediment 0.0962 3.24e+003 0
Persistence Time: 247 hr