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CAS Num: 000095-92-1

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

CHEM : Ethanedioic acid, diethyl ester

MOL FOR: C6 H10 O4

MOL WT : 146.14

------------------------------ 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) = 0.40

Log Kow (Exper. database match) = 0.56

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 144.16 (Adapted Stein & Brown method)

Melting Pt (deg C): -95.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.731 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 97.5 (Mean VP of Antoine & Grain methods)

MP (exp database): -40.6 deg C

BP (exp database): 185.7 deg C

VP (exp database): 4.14E-01 mm Hg (5.52E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.622e+004

log Kow used: 0.56 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3.6e+004 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 70618 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.35E-006 atm-m3/mole (4.41E-001 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.21E-06 atm-m3/mole (2.24E-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: 5.361E-006 atm-m3/mole (5.432E-001 Pa-m3/mole)

VP: 0.731 mm Hg (source: MPBPVP)

WS: 2.62E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.56 (exp database)

Log Kaw used: -4.044 (exp database)

Log Koa (KOAWIN v1.10 estimate): 4.604

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0263

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1566 (weeks )

Biowin4 (Primary Survey Model) : 4.0948 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0645

Biowin6 (MITI Non-Linear Model): 0.9836

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0726

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): 55.2 Pa (0.414 mm Hg)

Log Koa (Koawin est ): 4.604

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

Mackay model : 5.43E-008

Octanol/air (Koa) model: 9.86E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.96E-006

Mackay model : 4.35E-006

Octanol/air (Koa) model: 7.89E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.3234 E-12 cm3/molecule-sec

Half-Life = 3.218 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 38.621 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.16E-006 (Junge-Pankow, Mackay avg)

7.89E-007 (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 : 5.974 L/kg (Kow method)

Log Koc: 0.776 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.7222 days (HL = 0.001896 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.017 (BCF = 0.9615)

Log BAF Arnot-Gobas method (upper trophic) = -0.017 (BAF = 0.9615)

log Kow used: 0.56 (expkow database)

Volatilization from Water:

Henry LC: 2.21E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 321.5 hours (13.4 days)

Half-Life from Model Lake : 3609 hours (150.4 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.36 77.2 1000

Water 38.1 360 1000

Soil 57.4 720 1000

Sediment 0.0858 3.24e+003 0

Persistence Time: 401 hr

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