4,4'-[(4,6-Dinitro-1,3-phenylene)di(E)-2,1-ethenediyl]bis(1,3-benzodioxole)

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) =  6.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  612.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-014  (Modified Grain method)
    Subcooled liquid VP: 3.47E-011 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0007902
       log Kow used: 6.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2029e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-017  atm-m3/mole
   Group Method:   5.35E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.187E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.81  (KowWin est)
  Log Kaw used:  -14.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.422
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4459
   Biowin2 (Non-Linear Model)     :   0.6099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6101  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1775
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.63E-009 Pa (3.47E-011 mm Hg)
  Log Koa (Koawin est  ): 21.422
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  648 
       Octanol/air (Koa) model:  6.49E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.1785 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.3785 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.843 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    50.399998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.546 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.101E+006
      Log Koc:  6.851 

 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 = 4.547 (BCF = 3.526e+004)
       log Kow used: 6.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.348E+005  hours   (9784 days)
    Half-Life from Model Lake : 2.562E+006  hours   (1.067E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.74  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.96  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       0.00297         0.663        1000       
   Water     0.895           4.32e+003    1000       
   Soil      41.1            8.64e+003    1000       
   Sediment  58              3.89e+004    0          
     Persistence Time: 1.04e+004 hr