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CAS Num: 000105-53-3


CHEM : Propanedioic acid, diethyl ester

MOL FOR: C7 H12 O4

MOL WT : 160.17

------------------------------ 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) = 0.90

Log Kow (Exper. database match) = 0.96

Exper. Ref: POMONA (1987)

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

Boiling Pt (deg C): 166.02 (Adapted Stein & Brown method)

Melting Pt (deg C): -83.29 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.361 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 48.1 (Mean VP of Antoine & Grain methods)

MP (exp database): -50 deg C

BP (exp database): 200 deg C

VP (exp database): 2.69E-01 mm Hg (3.59E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 1.034e+004

log Kow used: 0.96 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2.32e+004 mg/L (37 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 22475 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.36E-007 atm-m3/mole (7.45E-002 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 2.10E-06 atm-m3/mole (2.13E-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: 7.358E-006 atm-m3/mole (7.455E-001 Pa-m3/mole)

VP: 0.361 mm Hg (source: MPBPVP)

WS: 1.03E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.96 (exp database)

Log Kaw used: -4.066 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.026

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0197

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1256 (weeks )

Biowin4 (Primary Survey Model) : 4.0746 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0722

Biowin6 (MITI Non-Linear Model): 0.9840

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0986

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): 35.9 Pa (0.269 mm Hg)

Log Koa (Koawin est ): 5.026

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

Mackay model : 8.36E-008

Octanol/air (Koa) model: 2.61E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.02E-006

Mackay model : 6.69E-006

Octanol/air (Koa) model: 2.08E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.4131 E-12 cm3/molecule-sec

Half-Life = 3.134 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 37.605 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.86E-006 (Junge-Pankow, Mackay avg)

2.08E-006 (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 : 21.13 L/kg (Kow method)

Log Koc: 1.325 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.953E+000 L/mol-sec

Kb Half-Life at pH 8: 1.620 days

Kb Half-Life at pH 7: 16.198 days

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

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) = -2.6110 days (HL = 0.002449 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.024 (BCF = 1.058)

Log BAF Arnot-Gobas method (upper trophic) = 0.024 (BAF = 1.058)

log Kow used: 0.96 (expkow database)

Volatilization from Water:

Henry LC: 2.1E-006 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 354.1 hours (14.76 days)

Half-Life from Model Lake : 3969 hours (165.4 days)

Removal In Wastewater Treatment:

Total removal: 2.00 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.28 75.2 1000

Water 38.1 360 1000

Soil 57.5 720 1000

Sediment 0.0858 3.24e+003 0

Persistence Time: 401 hr

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