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CAS Num: 000087-91-2

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

CHEM : Butanedioic acid, 2,3-dihydroxy- R-(R*,R*) -, diethyl ester

MOL FOR: C8 H14 O6

MOL WT : 206.20

------------------------------ 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) = -0.08

Log Kow (Exper. database match) = -0.29

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

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

Boiling Pt (deg C): 288.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000259 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.0345 (Mean VP of Antoine & Grain methods)

MP (exp database): 17 deg C

BP (exp database): 280 deg C

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

Water Solubility at 25 deg C (mg/L): 7.192e+004

log Kow used: -0.29 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.38E-005 atm-m3/mole (2.41E+000 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: 9.771E-010 atm-m3/mole (9.900E-005 Pa-m3/mole)

VP: 0.000259 mm Hg (source: MPBPVP)

WS: 7.19E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.29 (exp database)

Log Kaw used: -3.012 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 2.722

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3152

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3439 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2671 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1068

Biowin6 (MITI Non-Linear Model): 0.9848

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0065

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): 0.0368 Pa (0.000276 mm Hg)

Log Koa (Koawin est ): 2.722

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

Mackay model : 8.15E-005

Octanol/air (Koa) model: 1.29E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00294

Mackay model : 0.00648

Octanol/air (Koa) model: 1.04E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.7814 E-12 cm3/molecule-sec

Half-Life = 1.218 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.616 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00471 (Junge-Pankow, Mackay avg)

1.04E-008 (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 : 0.6466 L/kg (Kow method)

Log Koc: -0.189 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.344E+000 L/mol-sec

Kb Half-Life at pH 8: 5.968 days

Kb Half-Life at pH 7: 59.683 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) = -3.6430 days (HL = 0.0002275 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9029)

Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9029)

log Kow used: -0.29 (expkow database)

Volatilization from Water:

Henry LC: 2.38E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 36.79 hours (1.533 days)

Half-Life from Model Lake : 521.8 hours (21.74 days)

Removal In Wastewater Treatment:

Total removal: 3.13 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.74 percent

Total to Air: 1.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 4.73 29.2 1000

Water 36.9 208 1000

Soil 58.3 416 1000

Sediment 0.0777 1.87e+003 0

Persistence Time: 240 hr

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