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CAS Number: 53399-81-8

SMILES : O=C(OCC)C(CC=C)C

CHEM : 4-Pentenoic acid, 2-methyl-, ethyl ester

MOL FOR: C8 H14 O2

MOL WT : 142.20

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.62

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 155.46 (Adapted Stein & Brown method)

Melting Pt (deg C): -45.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.11 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 414 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 475.7

log Kow used: 2.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 774.96 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.39E-004 atm-m3/mole (5.46E+001 Pa-m3/mole)

Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 1.223E-003 atm-m3/mole (1.239E+002 Pa-m3/mole)

VP: 3.11 mm Hg (source: MPBPVP)

WS: 476 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.62 (KowWin est)

Log Kaw used: -1.657 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.277

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8540

Biowin2 (Non-Linear Model) : 0.9938

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0251 (weeks )

Biowin4 (Primary Survey Model) : 3.8715 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7004

Biowin6 (MITI Non-Linear Model): 0.8520

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5144

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): 379 Pa (2.84 mm Hg)

Log Koa (Koawin est ): 4.277

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 7.92E-009

Octanol/air (Koa) model: 4.65E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.86E-007

Mackay model : 6.34E-007

Octanol/air (Koa) model: 3.72E-007

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.0175 E-12 cm3/molecule-sec

Half-Life = 0.356 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.276 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):

4.6E-007 (Junge-Pankow, Mackay avg)

3.72E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 57.91 L/kg (MCI method)

Log Koc: 1.763 (MCI method)

Koc : 203.6 L/kg (Kow method)

Log Koc: 2.309 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.371E-002 L/mol-sec

Kb Half-Life at pH 8: 183.520 days

Kb Half-Life at pH 7: 5.024 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.395 (BCF = 24.82 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2135 days (HL = 0.06116 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.182 (BCF = 15.2)

Log BAF Arnot-Gobas method (upper trophic) = 1.182 (BAF = 15.2)

log Kow used: 2.62 (estimated)

Volatilization from Water:

Henry LC: 0.000308 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.484 hours

Half-Life from Model Lake : 138 hours (5.75 days)

Removal In Wastewater Treatment:

Total removal: 15.46 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.11 percent

Total to Air: 12.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.81 6.23 1000

Water 31.4 360 1000

Soil 66.7 720 1000

Sediment 0.132 3.24e+003 0

Persistence Time: 266 hr

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