Methyl 3-(4-nitrophenyl)-2-oxiranecarboxylate

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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  327.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000457 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):  338.6
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2851.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.297E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -7.579  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.449
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1631
   Biowin2 (Non-Linear Model)     :   0.1172
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6366  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2417
   Biowin6 (MITI Non-Linear Model):   0.0339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1479
 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):  0.0609 Pa (0.000457 mm Hg)
  Log Koa (Koawin est  ): 9.449
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E-005 
       Octanol/air (Koa) model:  0.00069 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00178 
       Mackay model           :  0.00392 
       Octanol/air (Koa) model:  0.0523 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1771 E-12 cm3/molecule-sec
      Half-Life =     9.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.9
      Log Koc:  1.476 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.211E-004  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.838E-005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:    1814.227  years    [cis-isomer]
  Ka Half-Life at pH 7:    7739.119  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.743 (BCF = 5.53)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  6.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+006  hours   (5.65E+004 days)
    Half-Life from Model Lake : 1.479E+007  hours   (6.164E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.05  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       0.0065          218          1000       
   Water     25.5            900          1000       
   Soil      74.4            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.35e+003 hr