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CAS Num: 007554-12-3

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

CHEM : Butanedioic acid, hydroxy-, diethyl ester

MOL FOR: C8 H14 O5

MOL WT : 190.20

------------------------------ 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) = -0.15

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

Boiling Pt (deg C): 241.14 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00574 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.766 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 2.137e+005

log Kow used: -0.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3.1553e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.52E-007 atm-m3/mole (1.54E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 6.722E-009 atm-m3/mole (6.811E-004 Pa-m3/mole)

VP: 0.00574 mm Hg (source: MPBPVP)

WS: 2.14E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.15 (KowWin est)

Log Kaw used: -5.207 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.057

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1641

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2192 (weeks )

Biowin4 (Primary Survey Model) : 4.1607 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0933

Biowin6 (MITI Non-Linear Model): 0.9846

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0655

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): 0.729 Pa (0.00547 mm Hg)

Log Koa (Koawin est ): 5.057

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

Mackay model : 4.11E-006

Octanol/air (Koa) model: 2.8E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000149

Mackay model : 0.000329

Octanol/air (Koa) model: 2.24E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.4085 E-12 cm3/molecule-sec

Half-Life = 1.669 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.028 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000239 (Junge-Pankow, Mackay avg)

2.24E-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 : 1.993 L/kg (Kow method)

Log Koc: 0.299 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.418E-001 L/mol-sec

Kb Half-Life at pH 8: 12.500 days

Kb Half-Life at pH 7: 125.000 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) = -3.2824 days (HL = 0.0005219 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9066)

Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9066)

log Kow used: -0.15 (estimated)

Volatilization from Water:

Henry LC: 1.52E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5314 hours (221.4 days)

Half-Life from Model Lake : 5.808E+004 hours (2420 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.64 40.1 1000

Water 34.9 360 1000

Soil 63.4 720 1000

Sediment 0.0785 3.24e+003 0

Persistence Time: 481 hr

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