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CAS Number: 328-42-7
SMILES : OC(=O)CC(=O)C(=O)(O)
CHEM : Butanedioic acid, oxo-
MOL FOR: C4 H4 O5
MOL WT : 132.07
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = -2.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 108.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.7E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00626 (Modified Grain method)
MP (exp database): 161 dec deg C
Subcooled liquid VP: 0.00117 mm Hg (25 deg C, Mod-Grain method)
: 0.156 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -2.58 (estimated)
no-melting pt equation used
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 : 1.62E-014 atm-m3/mole (1.64E-009 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: 8.167E-012 atm-m3/mole (8.276E-007 Pa-m3/mole)
VP: 4.7E-005 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: -2.58 (KowWin est)
Log Kaw used: -12.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.599
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8300
Biowin2 (Non-Linear Model) : 0.9183
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6365 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4283 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7310
Biowin6 (MITI Non-Linear Model): 0.8040
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): 0.156 Pa (0.00117 mm Hg)
Log Koa (Koawin est ): 9.599
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.92E-005
Octanol/air (Koa) model: 0.000975
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000694
Mackay model : 0.00154
Octanol/air (Koa) model: 0.0724
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):
0.00112 (Junge-Pankow, Mackay avg)
0.0724 (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 : 0.03158 L/kg (Kow method)
Log Koc: -1.501 (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) = -1.8825 days (HL = 0.01311 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.58 (estimated)
Volatilization from Water:
Henry LC: 1.62E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.153E+010 hours (1.731E+009 days)
Half-Life from Model Lake : 4.531E+011 hours (1.888E+010 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 5.67e-007 164 1000
Water 33.5 208 1000
Soil 66.5 416 1000
Sediment 0.0592 1.87e+003 0
Persistence Time: 391 hr