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CAS Num: 000133-37-9
SMILES : O=C(O)C(O)C(O)C(=O)O
CHEM : Butanedioic acid, 2,3-dihydroxy-, (R*,R*)-(.+-.)-
MOL FOR: C4 H6 O6
MOL WT : 150.09
------------------------------ 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) = -1.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 355.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 130.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.68E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.29E-005 (Modified Grain method)
MP (exp database): 147 deg C
Subcooled liquid VP: 1.68E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000224 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.00 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 5.82e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2.15e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 5.6e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 2.46e+005 mg/L (25 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.32E-010 atm-m3/mole (1.33E-005 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: 1.912E-014 atm-m3/mole (1.937E-009 Pa-m3/mole)
VP: 9.68E-008 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.00 (KowWin est)
Log Kaw used: -8.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.268
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1389
Biowin2 (Non-Linear Model) : 0.9879
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9166 (days )
Biowin4 (Primary Survey Model) : 4.6612 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8489
Biowin6 (MITI Non-Linear Model): 0.9064
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1435
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): 0.000224 Pa (1.68E-006 mm Hg)
Log Koa (Koawin est ): 7.268
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0134
Octanol/air (Koa) model: 4.55E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.326
Mackay model : 0.517
Octanol/air (Koa) model: 0.000364
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.8476 E-12 cm3/molecule-sec
Half-Life = 0.772 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.269 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.422 (Junge-Pankow, Mackay avg)
0.000364 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 0.06022 L/kg (Kow method)
Log Koc: -1.220 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -1.9748 days (HL = 0.0106 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8962)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8962)
log Kow used: -1.00 (estimated)
Volatilization from Water:
Henry LC: 1.32E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.434E+006 hours (2.264E+005 days)
Half-Life from Model Lake : 5.928E+007 hours (2.47E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0268 18.5 1000
Water 26.4 55.9 1000
Soil 73.5 112 1000
Sediment 0.0345 503 0
Persistence Time: 123 hr