(9β,11β)-21-(Acetyloxy)-9,11-epoxy-17-hydroxypregna-1,4-diene-3,20-dione

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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.28E-012  (Modified Grain method)
    Subcooled liquid VP: 5.85E-010 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):  289.4
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.84E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -11.395  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3384
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5523  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8310  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5771
   Biowin6 (MITI Non-Linear Model):   0.1124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2850
 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):  7.8E-008 Pa (5.85E-010 mm Hg)
  Log Koa (Koawin est  ): 13.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.5 
       Octanol/air (Koa) model:  3.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.6812 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.984 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.1
      Log Koc:  1.258 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

  Total Ka (acid-catalyzed) at 25 deg C :  8.834E-002  L/mol-sec
  Ka Half-Life at pH 7:       2.486  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.681 (BCF = 4.796)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.84E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.191E+010  hours   (4.961E+008 days)
    Half-Life from Model Lake : 1.299E+011  hours   (5.412E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.00108         3.34         1000       
   Water     29.4            4.32e+003    1000       
   Soil      70.5            8.64e+003    1000       
   Sediment  0.0952          3.89e+004    0          
     Persistence Time: 2.5e+003 hr