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CAS Num: 000141-03-7

SMILES : O=C(OCCCC)CCC(=O)OCCCC

CHEM : Butanedioic acid, dibutyl ester

MOL FOR: C12 H22 O4

MOL WT : 230.31

------------------------------ 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) = 3.35

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

Boiling Pt (deg C): 261.71 (Adapted Stein & Brown method)

Melting Pt (deg C): -27.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00721 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.961 (Mean VP of Antoine & Grain methods)

MP (exp database): -29.2 deg C

BP (exp database): 274.5 deg C

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

Water Solubility at 25 deg C (mg/L): 41.65

log Kow used: 3.35 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 230 mg/L ( deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 66.731 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.03E-006 atm-m3/mole (3.07E-001 Pa-m3/mole)

Group Method: 4.66E-007 atm-m3/mole (4.72E-002 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: 5.246E-005 atm-m3/mole (5.315E+000 Pa-m3/mole)

VP: 0.00721 mm Hg (source: MPBPVP)

WS: 41.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.35 (KowWin est)

Log Kaw used: -3.907 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.257

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2031

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.5673 (days-weeks )

Biowin4 (Primary Survey Model) : 4.5115 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1106

Biowin6 (MITI Non-Linear Model): 0.9859

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5931

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): 0.997 Pa (0.00748 mm Hg)

Log Koa (Koawin est ): 7.257

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

Mackay model : 3.01E-006

Octanol/air (Koa) model: 4.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000109

Mackay model : 0.000241

Octanol/air (Koa) model: 0.000355

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.8468 E-12 cm3/molecule-sec

Half-Life = 1.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.035 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000175 (Junge-Pankow, Mackay avg)

0.000355 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 104.9 L/kg (MCI method)

Log Koc: 2.021 (MCI method)

Koc : 443.5 L/kg (Kow method)

Log Koc: 2.647 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.578E-002 L/mol-sec

Kb Half-Life at pH 8: 105.865 days

Kb Half-Life at pH 7: 2.898 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.878 (BCF = 75.55 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8667 days (HL = 0.01359 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.809 (BCF = 6.439)

Log BAF Arnot-Gobas method (upper trophic) = 0.809 (BAF = 6.439)

log Kow used: 3.35 (estimated)

Volatilization from Water:

Henry LC: 4.66E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1908 hours (79.51 days)

Half-Life from Model Lake : 2.094E+004 hours (872.7 days)

Removal In Wastewater Treatment:

Total removal: 10.07 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.88 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.61 26.1 1000

Water 27.4 208 1000

Soil 69.8 416 1000

Sediment 0.142 1.87e+003 0

Persistence Time: 303 hr

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