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CAS Number: 133-38-0
SMILES : O=C(C(=C(C(=O)O)O)O)O
CHEM : 2-Butenedioic acid, 2,3-dihydroxy-, (E)-
MOL FOR: C4 H4 O6
MOL WT : 148.07
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 391.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.58E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 8.78E-007 (Modified Grain method)
MP (exp database): 155 dec deg C
Subcooled liquid VP: 1.4E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.87E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.425e+005
log Kow used: -0.69 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2960 mg/L (12 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.1664e+005 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.07E-009 atm-m3/mole (2.10E-004 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: 1.727E-015 atm-m3/mole (1.749E-010 Pa-m3/mole)
VP: 6.58E-009 mm Hg (source: MPBPVP)
WS: 7.43E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.69 (KowWin est)
Log Kaw used: -7.072 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.382
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1399
Biowin2 (Non-Linear Model) : 0.9882
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.9211 (days )
Biowin4 (Primary Survey Model) : 4.6641 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9562
Biowin6 (MITI Non-Linear Model): 0.9261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.4752
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): 1.87E-005 Pa (1.4E-007 mm Hg)
Log Koa (Koawin est ): 6.382
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.161
Octanol/air (Koa) model: 5.92E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.853
Mackay model : 0.928
Octanol/air (Koa) model: 4.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.7950 E-12 cm3/molecule-sec
Half-Life = 0.723 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.675 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.89 (Junge-Pankow, Mackay avg)
4.73E-005 (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 : 0.08937 L/kg (Kow method)
Log Koc: -1.049 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4906 days (HL = 0.03231 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9054)
Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9054)
log Kow used: -0.69 (estimated)
Volatilization from Water:
Henry LC: 2.07E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.442E+005 hours (1.434E+004 days)
Half-Life from Model Lake : 3.755E+006 hours (1.564E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.45 15.6 1000
Water 27.8 55.9 1000
Soil 70.7 112 1000
Sediment 0.0363 503 0
Persistence Time: 112 hr