Octyl 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) =  4.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  0.2345
       log Kow used: 4.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23438 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-009  atm-m3/mole
   Group Method:   1.34E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -6.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.694
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2657
   Biowin2 (Non-Linear Model)     :   0.3338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0868
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0781
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (Koawin est  ): 11.694
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  0.907 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2228 E-12 cm3/molecule-sec
      Half-Life =     1.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.555 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7486
      Log Koc:  3.874 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.830E+001  L/mol-sec
  Kb Half-Life at pH 8:      10.519  hours  
  Kb Half-Life at pH 7:       4.383  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.074 (BCF = 118.6)
       log Kow used: 4.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.869E+004  hours   (3279 days)
    Half-Life from Model Lake : 8.586E+005  hours   (3.577E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  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       0.102           25.1         1000       
   Water     9.22            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.99e+003 hr