Dimethyl fumarate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.21
    Log Kow (Exper. database match) =  0.22
       Exper. Ref:  Hansch,C et al. (1995)
    Log Kow (Exper. database match) =  0.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -95.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0797  (Modified Grain method)
    MP  (exp database):  103.5 deg C
    BP  (exp database):  193 deg C
    VP  (exp database):  3.00E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 1.79 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):  1.877e+004
       log Kow used: 0.74 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8e+004 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5407e+005 mg/L
    Wat Sol (Exper. database match) =  80000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-007  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
   Exper Database: 7.11E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.053E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.74  (exp database)
  Log Kaw used:  -4.537  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.277
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0273
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1611  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0977  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9840
   Biowin6 (MITI Non-Linear Model):   0.9662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8736
 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):  239 Pa (1.79 mm Hg)
  Log Koa (Koawin est  ): 5.277
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  4.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.54E-007 
       Mackay model           :  1.01E-006 
       Octanol/air (Koa) model:  3.72E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3442 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =   8.2752 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.456 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.293 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): 7.3E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.718E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.941  days   
  Kb Half-Life at pH 7:     119.413  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.74 (expkow database)

 Volatilization from Water:
    Henry LC:  7.11E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      989.8  hours   (41.24 days)
    Half-Life from Model Lake :  1.09E+004  hours   (454.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.64            31.4         1000       
   Water     43.7            360          1000       
   Soil      53.6            720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 379 hr