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CAS Num: 000623-43-8


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


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) = 1.14

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

Boiling Pt (deg C): 109.64 (Adapted Stein & Brown method)

Melting Pt (deg C): -69.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 17.1 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.28E+003 (Mean VP of Antoine & Grain methods)

MP (exp database): -42 deg C

BP (exp database): 118 deg C

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

Water Solubility at 25 deg C (mg/L): 1.241e+004

log Kow used: 1.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 28427 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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: 4.55E-005 atm-m3/mole (4.62E+000 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: 1.815E-004 atm-m3/mole (1.839E+001 Pa-m3/mole)

VP: 17.1 mm Hg (source: MPBPVP)

WS: 1.24E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.14 (KowWin est)

Log Kaw used: -2.227 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.367

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): 2.13E+003 Pa (16 mm Hg)

Log Koa (Koawin est ): 3.367

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

Mackay model : 1.41E-009

Octanol/air (Koa) model: 5.71E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.08E-008

Mackay model : 1.12E-007

Octanol/air (Koa) model: 4.57E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.0936 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 22.7536 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 6.388 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.641 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

8.16E-008 (Junge-Pankow, Mackay avg)

4.57E-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 : 30.91 L/kg (Kow method)

Log Koc: 1.490 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.354E-003 L/mol-sec

Kb Half-Life at pH 8: 2.348 years

Kb Half-Life at pH 7: 23.480 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.419 (BCF = 2.626 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5160 days (HL = 0.03048 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.219 (BCF = 1.657)

Log BAF Arnot-Gobas method (upper trophic) = 0.219 (BAF = 1.657)

log Kow used: 1.14 (estimated)

Volatilization from Water:

Henry LC: 4.55E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 13.9 hours

Half-Life from Model Lake : 235.5 hours (9.812 days)

Removal In Wastewater Treatment:

Total removal: 4.26 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 2.39 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.85 10.1 1000

Water 40.1 360 1000

Soil 58 720 1000

Sediment 0.0914 3.24e+003 0

Persistence Time: 314 hr

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