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CAS Number: 110-16-7
SMILES : O=C(O)C=CC(=O)O
CHEM : 2-Butenedioic acid (Z)-
MOL FOR: C4 H4 O4
MOL WT : 116.07
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.05
Log Kow (Exper. database match) = -0.48
Exper. Ref: SANGSTER (1994)
Log Kow (Exper. database match) = 0.46
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 84.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.43E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.26E-009 (Modified Grain method)
MP (exp database): 287 dec deg C
BP (exp database): 522 deg C
VP (exp database): 1.54E-04 mm Hg (2.05E-002 Pa) at 25 deg C
Subcooled liquid VP: 0.0601 mm Hg (25 deg C, exp database VP )
: 8.01 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.042e+005
log Kow used: 0.46 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 4.41e+005 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 7000 mg/L (25 deg C)
Exper. Ref: US EPA (1981)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.2661e+005 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 : 1.35E-012 atm-m3/mole (1.37E-007 Pa-m3/mole)
Group Method: 8.48E-014 atm-m3/mole (8.59E-009 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: 1.382E-017 atm-m3/mole (1.400E-012 Pa-m3/mole)
VP: 9.43E-012 mm Hg (source: MPBPVP)
WS: 1.04E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.46 (exp database)
Log Kaw used: -10.258 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.718
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8377
Biowin2 (Non-Linear Model) : 0.9338
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.6719 (days-weeks )
Biowin4 (Primary Survey Model) : 4.4514 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7415
Biowin6 (MITI Non-Linear Model): 0.8177
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0626
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): 8.01 Pa (0.0601 mm Hg)
Log Koa (Koawin est ): 10.718
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.74E-007
Octanol/air (Koa) model: 0.0128
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.35E-005
Mackay model : 2.99E-005
Octanol/air (Koa) model: 0.506
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.9490 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 8.8800 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.346 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.205 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
2.17E-005 (Junge-Pankow, Mackay avg)
0.506 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.33 L/kg (MCI method)
Log Koc: 0.865 (MCI method)
Koc : 2.571 L/kg (Kow method)
Log Koc: 0.410 (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) = -0.7350 days (HL = 0.1841 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.066 (BCF = 1.164)
Log BAF Arnot-Gobas method (upper trophic) = 0.066 (BAF = 1.164)
log Kow used: 0.46 (expkow database)
Volatilization from Water:
Henry LC: 8.48E-014 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.438E+009 hours (3.099E+008 days)
Half-Life from Model Lake : 8.115E+010 hours (3.381E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.0673 29.3 1000
Water 29.4 208 1000
Soil 70.5 416 1000
Sediment 0.059 1.87e+003 0
Persistence Time: 405 hr