Isobutyl 3,5-dinitrobenzoate

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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-006  (Modified Grain method)
    Subcooled liquid VP: 3.33E-005 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):  27.32
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  45.682 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-009  atm-m3/mole
   Group Method:   4.06E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.514E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -7.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1839
   Biowin2 (Non-Linear Model)     :   0.1496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4075  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0931
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0055
 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):  0.00444 Pa (3.33E-005 mm Hg)
  Log Koa (Koawin est  ): 10.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000676 
       Octanol/air (Koa) model:  0.00345 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0238 
       Mackay model           :  0.0513 
       Octanol/air (Koa) model:  0.216 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5622 E-12 cm3/molecule-sec
      Half-Life =     2.344 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.134 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  542.3
      Log Koc:  2.734 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.639E+001  L/mol-sec
  Kb Half-Life at pH 8:       7.294  hours  
  Kb Half-Life at pH 7:       3.039  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.505 (BCF = 31.98)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.362E+005  hours   (9841 days)
    Half-Life from Model Lake : 2.577E+006  hours   (1.074E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0316          56.3         1000       
   Water     13.6            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.228           8.1e+003     0          
     Persistence Time: 1.73e+003 hr