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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