Dibutyl 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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00532  (Modified Grain method)
    MP  (exp database):  -85 deg C
    BP  (exp database):  281 deg C
    VP  (exp database):  6.23E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.709
       log Kow used: 4.16 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.33 mg/L
    Wat Sol (Exper. database match) =  500.00
       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 :   7.58E-007  atm-m3/mole
   Group Method:   9.74E-008  atm-m3/mole
   Exper Database: 3.74E-07  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -4.816  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  8.976
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2041
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5718  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5144  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0301
   Biowin6 (MITI Non-Linear Model):   0.9707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3941
 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):  0.0831 Pa (0.000623 mm Hg)
  Log Koa (Koawin est  ): 8.976
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-005 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0013 
       Mackay model           :  0.00288 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0435 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.9745 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.561 Hrs (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): 0.00209 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  126.2
      Log Koc:  2.101 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.569E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.211  days   
  Kb Half-Life at pH 7:     122.110  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.503 (BCF = 318.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  3.74E-007 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       2367  hours   (98.62 days)
    Half-Life from Model Lake : 2.595E+004  hours   (1081 days)

 Removal In Wastewater Treatment:
    Total removal:              37.87  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.7             15.2         1000       
   Water     24.9            208          1000       
   Soil      70.6            416          1000       
   Sediment  2.85            1.87e+003    0          
     Persistence Time: 312 hr