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CAS Num: 000080-62-6
SMILES : O=C(OC)C(=C)C
CHEM : 2-Propenoic acid, 2-methyl-, methyl 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) = 1.28
Log Kow (Exper. database match) = 1.38
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 93.93 (Adapted Stein & Brown method)
Melting Pt (deg C): -79.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 36.7 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.89E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -48 deg C
BP (exp database): 100.5 deg C
VP (exp database): 3.85E+01 mm Hg (5.13E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7747
log Kow used: 1.38 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)
Exper. Ref: NEMEC,JW & KIRSCH,LS (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21850 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Methacrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.45E-004 atm-m3/mole (1.47E+001 Pa-m3/mole)
Group Method: 2.94E-004 atm-m3/mole (2.98E+001 Pa-m3/mole)
Exper Database: 3.19E-04 atm-m3/mole (3.23E+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: 6.241E-004 atm-m3/mole (6.323E+001 Pa-m3/mole)
VP: 36.7 mm Hg (source: MPBPVP)
WS: 7.75E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.38 (exp database)
Log Kaw used: -1.885 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.265
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) : 0.7712
Biowin6 (MITI Non-Linear Model): 0.8982
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7017
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): 5.13E+003 Pa (38.5 mm Hg)
Log Koa (Koawin est ): 3.265
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E-010
Octanol/air (Koa) model: 4.52E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-008
Mackay model : 4.68E-008
Octanol/air (Koa) model: 3.61E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.3436 E-12 cm3/molecule-sec
Half-Life = 0.583 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.997 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
3.39E-008 (Junge-Pankow, Mackay avg)
3.61E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 9.14 L/kg (MCI method)
Log Koc: 0.961 (MCI method)
Koc : 41.96 L/kg (Kow method)
Log Koc: 1.623 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.403E-003 L/mol-sec
Kb Half-Life at pH 8: 6.455 years
Kb Half-Life at pH 7: 64.549 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.578 (BCF = 3.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4423 days (HL = 0.03612 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.357 (BCF = 2.274)
Log BAF Arnot-Gobas method (upper trophic) = 0.357 (BAF = 2.274)
log Kow used: 1.38 (expkow database)
Volatilization from Water:
Henry LC: 0.000319 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.858 hours
Half-Life from Model Lake : 115.1 hours (4.795 days)
Removal In Wastewater Treatment:
Total removal: 14.55 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.65 percent
Total to Air: 12.82 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.5 7.01 1000
Water 49.2 360 1000
Soil 47.2 720 1000
Sediment 0.109 3.24e+003 0
Persistence Time: 175 hr