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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

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