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CAS Num: 000140-88-5
SMILES : O=C(OCC)C=C
CHEM : 2-Propenoic acid, ethyl 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) = 1.32
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): 38.4 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.12E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -71.2 deg C
BP (exp database): 99.4 deg C
VP (exp database): 3.86E+01 mm Hg (5.15E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8717
log Kow used: 1.32 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.5e+004 mg/L (25 deg C)
Exper. Ref: RIDDICK,JA ET AL. (1986)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13296 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-004 atm-m3/mole (1.24E+001 Pa-m3/mole)
Group Method: 6.29E-005 atm-m3/mole (6.37E+000 Pa-m3/mole)
Exper Database: 3.39E-04 atm-m3/mole (3.43E+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: 5.803E-004 atm-m3/mole (5.880E+001 Pa-m3/mole)
VP: 38.4 mm Hg (source: MPBPVP)
WS: 8.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.32 (exp database)
Log Kaw used: -1.858 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.178
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): 5.15E+003 Pa (38.6 mm Hg)
Log Koa (Koawin est ): 3.178
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.83E-010
Octanol/air (Koa) model: 3.7E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-008
Mackay model : 4.66E-008
Octanol/air (Koa) model: 2.96E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.8667 E-12 cm3/molecule-sec
Half-Life = 0.984 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.812 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
3.38E-008 (Junge-Pankow, Mackay avg)
2.96E-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 : 38.87 L/kg (Kow method)
Log Koc: 1.590 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.440E-002 L/mol-sec
Kb Half-Life at pH 8: 328.762 days
Kb Half-Life at pH 7: 9.001 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.538 (BCF = 3.451 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5828 days (HL = 0.02613 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.285 (BCF = 1.929)
Log BAF Arnot-Gobas method (upper trophic) = 0.285 (BAF = 1.929)
log Kow used: 1.32 (expkow database)
Volatilization from Water:
Henry LC: 0.000339 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.749 hours
Half-Life from Model Lake : 113.9 hours (4.745 days)
Removal In Wastewater Treatment:
Total removal: 15.15 percent
Total biodegradation: 0.08 percent
Total sludge adsorption: 1.63 percent
Total to Air: 13.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.53 12 1000
Water 47.5 360 1000
Soil 46.8 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 179 hr