2-[(4-Methylphenyl)sulfanyl]-5-nitrobenzyl (2E)-3-phenylacrylate

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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  531.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.34E-009 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):  0.002075
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.48E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.533E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  -9.460  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6064
   Biowin2 (Non-Linear Model)     :   0.7682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2209  (months      )
   Biowin4 (Primary Survey Model) :   3.3197  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6593
 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):  5.79E-007 Pa (4.34E-009 mm Hg)
  Log Koa (Koawin est  ): 16.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18 
       Octanol/air (Koa) model:  3.8E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5275 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  43.1875 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.167 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.972 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.352E+006
      Log Koc:  6.131 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.794E-002  L/mol-sec
  Kb Half-Life at pH 8:     211.438  days   
  Kb Half-Life at pH 7:       5.789  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.480 (BCF = 3.02e+004)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.39E+008  hours   (5.793E+006 days)
    Half-Life from Model Lake : 1.517E+009  hours   (6.319E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.68  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.90  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       0.00517         5.1          1000       
   Water     1.45            1.44e+003    1000       
   Soil      42.6            2.88e+003    1000       
   Sediment  56              1.3e+004     0          
     Persistence Time: 5.79e+003 hr