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CAS Num: 000097-67-6
SMILES : O=C(O)CC(O)C(=O)O
CHEM : Butanedioic acid, hydroxy-, (S)-
MOL FOR: C4 H6 O5
MOL WT : 134.09
------------------------------ 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) = -1.68
Log Kow (Exper. database match) = -1.26
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 321.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 112.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.93E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00039 (Modified Grain method)
MP (exp database): 131 deg C
VP (exp database): 3.28E-08 mm Hg (4.37E-006 Pa) at 25 deg C
Subcooled liquid VP: 3.67E-007 mm Hg (25 deg C, exp database VP )
: 4.89E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.26 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (26 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 3.64e+005 mg/L (20 deg C)
Exper. Ref: BEILSTEIN
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
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 : 8.43E-013 atm-m3/mole (8.55E-008 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: 5.170E-013 atm-m3/mole (5.238E-008 Pa-m3/mole)
VP: 2.93E-006 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: -1.26 (exp database)
Log Kaw used: -10.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.203
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9878
Biowin2 (Non-Linear Model) : 0.9709
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7920 (days )
Biowin4 (Primary Survey Model) : 4.5549 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8354
Biowin6 (MITI Non-Linear Model): 0.9053
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2025
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): 4.89E-005 Pa (3.67E-007 mm Hg)
Log Koa (Koawin est ): 9.203
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0613
Octanol/air (Koa) model: 0.000392
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.689
Mackay model : 0.831
Octanol/air (Koa) model: 0.0304
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.3054 E-12 cm3/molecule-sec
Half-Life = 1.288 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 15.454 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.76 (Junge-Pankow, Mackay avg)
0.0304 (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 : 0.1115 L/kg (Kow method)
Log Koc: -0.953 (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) = -1.7362 days (HL = 0.01836 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8955)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8955)
log Kow used: -1.26 (expkow database)
Volatilization from Water:
Henry LC: 8.43E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.042E+008 hours (3.351E+007 days)
Half-Life from Model Lake : 8.774E+009 hours (3.656E+008 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 9.7e-005 30.9 1000
Water 26.4 55.9 1000
Soil 73.6 112 1000
Sediment 0.0344 503 0
Persistence Time: 124 hr