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CAS Num: 000144-62-7
SMILES : O=C(O)C(=O)O
CHEM : Ethanedioic acid
MOL FOR: C2 H2 O4
MOL WT : 90.04
------------------------------ 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) = -1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 246.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0056 (Modified Grain method)
VP (Pa, 25 deg C) : 0.746 (Modified Grain method)
MP (exp database): 101.5 deg C
VP (exp database): 2.34E-04 mm Hg (3.12E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.00134 mm Hg (25 deg C, exp database VP )
: 0.178 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: -1.74 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2.2e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 1350 mg/L (30 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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.41E-011 atm-m3/mole (2.44E-006 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.43E-10 atm-m3/mole (1.45E-005 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 6.635E-010 atm-m3/mole (6.722E-005 Pa-m3/mole)
VP: 0.0056 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: -1.74 (KowWin est)
Log Kaw used: -8.233 (exp database)
Log Koa (KOAWIN v1.10 estimate): 6.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8501
Biowin2 (Non-Linear Model) : 0.9533
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.7294 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4890 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8066
Biowin6 (MITI Non-Linear Model): 0.8999
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2096
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): 0.179 Pa (0.00134 mm Hg)
Log Koa (Koawin est ): 6.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.68E-005
Octanol/air (Koa) model: 7.64E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000606
Mackay model : 0.00134
Octanol/air (Koa) model: 6.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.0400 E-12 cm3/molecule-sec
Half-Life = 10.285 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000974 (Junge-Pankow, Mackay avg)
6.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.252 L/kg (MCI method)
Log Koc: 0.353 (MCI method)
Koc : 0.1561 L/kg (Kow method)
Log Koc: -0.807 (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) = -1.5410 days (HL = 0.02877 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)
log Kow used: -1.74 (estimated)
Volatilization from Water:
Henry LC: 1.43E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 3.885E+006 hours (1.619E+005 days)
Half-Life from Model Lake : 4.238E+007 hours (1.766E+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 0.00493 247 1000
Water 32.4 208 1000
Soil 67.5 416 1000
Sediment 0.0589 1.87e+003 0
Persistence Time: 395 hr