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CAS Number: 5837-78-5


CHEM : 2-Butenoic acid, 2-methyl-, ethyl ester, (E)-

MOL FOR: C7 H12 O2

MOL WT : 128.17

------------------------------ 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) = 2.18

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

Boiling Pt (deg C): 149.15 (Adapted Stein & Brown method)

Melting Pt (deg C): -53.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.03 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 404 (Mean VP of Antoine & Grain methods)

BP (exp database): 156 deg C

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

Water Solubility at 25 deg C (mg/L): 1289

log Kow used: 2.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5043.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 3.01E-004 atm-m3/mole (3.05E+001 Pa-m3/mole)

Group Method: 3.88E-004 atm-m3/mole (3.93E+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: 3.964E-004 atm-m3/mole (4.017E+001 Pa-m3/mole)

VP: 3.03 mm Hg (source: MPBPVP)

WS: 1.29E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.18 (KowWin est)

Log Kaw used: -1.910 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.090

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8607

Biowin2 (Non-Linear Model) : 0.9949

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0561 (weeks )

Biowin4 (Primary Survey Model) : 3.8918 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7314

Biowin6 (MITI Non-Linear Model): 0.8567

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7217

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): 368 Pa (2.76 mm Hg)

Log Koa (Koawin est ): 4.090

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

Mackay model : 8.15E-009

Octanol/air (Koa) model: 3.02E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.94E-007

Mackay model : 6.52E-007

Octanol/air (Koa) model: 2.42E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.3487 E-12 cm3/molecule-sec

Half-Life = 0.331 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.968 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec

Half-Life = 0.155 Days (at 7E11 mol/cm3)

Half-Life = 3.720 Hrs

Fraction sorbed to airborne particulates (phi):

4.73E-007 (Junge-Pankow, Mackay avg)

2.42E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 31.77 L/kg (MCI method)

Log Koc: 1.502 (MCI method)

Koc : 116.2 L/kg (Kow method)

Log Koc: 2.065 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec

Kb Half-Life at pH 8: 11.238 years

Kb Half-Life at pH 7: 112.381 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.105 (BCF = 12.72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0983 days (HL = 0.07974 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.997 (BCF = 9.926)

Log BAF Arnot-Gobas method (upper trophic) = 0.997 (BAF = 9.926)

log Kow used: 2.18 (estimated)

Volatilization from Water:

Henry LC: 0.000388 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.864 hours

Half-Life from Model Lake : 126.2 hours (5.257 days)

Removal In Wastewater Treatment:

Total removal: 17.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.09 percent

Total to Air: 14.83 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.1 2.53 1000

Water 39.5 360 1000

Soil 59.3 720 1000

Sediment 0.124 3.24e+003 0

Persistence Time: 206 hr

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