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CAS Num: 000141-05-9

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

CHEM : 2-Butenedioic acid (Z)-, diethyl ester

MOL FOR: C8 H12 O4

MOL WT : 172.18

------------------------------ 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) = 2.20

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

Boiling Pt (deg C): 193.23 (Adapted Stein & Brown method)

Melting Pt (deg C): -72.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)

MP (exp database): 1.5 deg C

BP (exp database): 214 deg C

VP (exp database): 1.05E-01 mm Hg (1.40E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 800.8

log Kow used: 2.20 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.4e+004 mg/L (30 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15521 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 2.44E-007 atm-m3/mole (2.47E-002 Pa-m3/mole)

Group Method: 2.45E-008 atm-m3/mole (2.48E-003 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: 5.036E-005 atm-m3/mole (5.102E+000 Pa-m3/mole)

VP: 0.178 mm Hg (source: MPBPVP)

WS: 801 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.20 (KowWin est)

Log Kaw used: -5.001 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.201

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0139

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0991 (weeks )

Biowin4 (Primary Survey Model) : 4.0572 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9994

Biowin6 (MITI Non-Linear Model): 0.9678

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9256

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): 14 Pa (0.105 mm Hg)

Log Koa (Koawin est ): 7.201

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

Mackay model : 2.14E-007

Octanol/air (Koa) model: 3.9E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.74E-006

Mackay model : 1.71E-005

Octanol/air (Koa) model: 0.000312

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.2324 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 11.1634 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.045 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 11.498 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.24E-005 (Junge-Pankow, Mackay avg)

0.000312 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 102.5 L/kg (Kow method)

Log Koc: 2.011 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.742E-001 L/mol-sec

Kb Half-Life at pH 8: 10.362 days

Kb Half-Life at pH 7: 103.622 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.116 (BCF = 13.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.0886 days (HL = 0.008154 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.478 (BCF = 3.004)

Log BAF Arnot-Gobas method (upper trophic) = 0.478 (BAF = 3.004)

log Kow used: 2.20 (estimated)

Volatilization from Water:

Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.136E+004 hours (1307 days)

Half-Life from Model Lake : 3.422E+005 hours (1.426E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.48 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.38 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.424 23.2 1000

Water 32.2 360 1000

Soil 67.3 720 1000

Sediment 0.0725 3.24e+003 0

Persistence Time: 568 hr

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