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CAS Number: 3724-55-8
SMILES : O=C(OC)CC=C
CHEM : 3-Butenoic acid, methyl ester
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP 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): 36.6 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.89E+003 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.063e+004
log Kow used: 1.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13296 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
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: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.536E-004 atm-m3/mole (4.596E+001 Pa-m3/mole)
VP: 36.6 mm Hg (source: MPBPVP)
WS: 1.06E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.22 (KowWin est)
Log Kaw used: -2.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.247
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): 4.64E+003 Pa (34.8 mm Hg)
Log Koa (Koawin est ): 3.247
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.47E-010
Octanol/air (Koa) model: 4.34E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.34E-008
Mackay model : 5.17E-008
Octanol/air (Koa) model: 3.47E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.8071 E-12 cm3/molecule-sec
Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.788 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):
3.75E-008 (Junge-Pankow, Mackay avg)
3.47E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.65 L/kg (MCI method)
Log Koc: 1.027 (MCI method)
Koc : 34.22 L/kg (Kow method)
Log Koc: 1.534 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.083E-001 L/mol-sec
Kb Half-Life at pH 8: 38.520 days
Kb Half-Life at pH 7: 1.055 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.471 (BCF = 2.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6139 days (HL = 0.02433 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.230 (BCF = 1.699)
Log BAF Arnot-Gobas method (upper trophic) = 0.230 (BAF = 1.699)
log Kow used: 1.22 (estimated)
Volatilization from Water:
Henry LC: 0.00023 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.568 hours
Half-Life from Model Lake : 122.8 hours (5.118 days)
Removal In Wastewater Treatment:
Total removal: 11.63 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.67 percent
Total to Air: 9.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.75 6.75 1000
Water 45.5 360 1000
Soil 51.7 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 203 hr