Fumaric acid C₄H₄O₄ structure

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 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 (MPBPWIN v1.42):
 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)
 MP (exp database): 287 dec deg C
 BP (exp database): 522 deg C
 VP (exp database): 1.54E-04 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0601 mm Hg (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
 Wat Sol (Exper. database match) = 441000.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
 Wat Sol (Exper. database match) = 7000.00
 Exper. Ref: US EPA (1981)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.35E-012 atm-m3/mole
 Group Method: 8.48E-014 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.382E-017 atm-m3/mole

 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,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.314
 Log Koc: 0.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 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 0.0702 29.3 1000 
 Water 33.4 208 1000 
 Soil 66.4 416 1000 
 Sediment 0.0594 1.87e+003 0 
 Persistence Time: 388 hr