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CAS Num: 000141-82-2
SMILES : O=C(O)CC(=O)O
CHEM : Propanedioic acid
MOL FOR: C3 H4 O4
MOL WT : 104.06
------------------------------ 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) = -1.25
Log Kow (Exper. database match) = -0.81
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 264.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00101 (Modified Grain method)
VP (Pa, 25 deg C) : 0.134 (Modified Grain method)
MP (exp database): 135 dec deg C
VP (exp database): 1.50E-03 mm Hg (2.00E-001 Pa) at 25 deg C
Subcooled liquid VP: 0.0184 mm Hg (25 deg C, exp database VP )
: 2.45 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: -0.81 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7.63e+005 mg/L (25 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 : 4.07E-012 atm-m3/mole (4.13E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.69E-10 atm-m3/mole (2.73E-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: 1.383E-010 atm-m3/mole (1.401E-005 Pa-m3/mole)
VP: 0.00101 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: -0.81 (exp database)
Log Kaw used: -7.959 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8434
Biowin2 (Non-Linear Model) : 0.9436
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6984 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4687 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8143
Biowin6 (MITI Non-Linear Model): 0.9020
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.2356
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): 2.45 Pa (0.0184 mm Hg)
Log Koa (Koawin est ): 7.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-006
Octanol/air (Koa) model: 3.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.42E-005
Mackay model : 9.78E-005
Octanol/air (Koa) model: 0.000277
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.5654 E-12 cm3/molecule-sec
Half-Life = 6.833 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 81.994 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.1E-005 (Junge-Pankow, Mackay avg)
0.000277 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4.022 L/kg (MCI method)
Log Koc: 0.604 (MCI method)
Koc : 0.5101 L/kg (Kow method)
Log Koc: -0.292 (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) = -1.2681 days (HL = 0.05394 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9043)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9043)
log Kow used: -0.81 (expkow database)
Volatilization from Water:
Henry LC: 2.69E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.22E+006 hours (9.251E+004 days)
Half-Life from Model Lake : 2.422E+007 hours (1.009E+006 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 0.00915 164 1000
Water 31.1 208 1000
Soil 68.8 416 1000
Sediment 0.0586 1.87e+003 0
Persistence Time: 401 hr