CAS Number: 53-06-5
SMILES : CC13CCC(=O)C=C1CCC4C2CCC(O)(C(=O)CO)C2(C)CC(=O)C34
CHEM   : Cortisone
MOL FOR: C21 H28 O5 
MOL WT : 360.45
------------------------------ EPI SUMMARY (v4.10) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.81
    Log Kow (Exper. database match) =  1.47
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  500.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.02E-011  (Modified Grain method)
    MP  (exp database):  222 deg C
    Subcooled liquid VP: 5.78E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 7.7E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  297.4
       log Kow used: 1.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  280 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  322.11 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.03E-010  atm-m3/mole  (6.11E-005 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  7.192E-016 atm-m3/mole  (7.288E-011 Pa-m3/mole)
      VP:   4.51E-013 mm Hg (source: MPBPVP)
      WS:   297 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (exp database)
  Log Kaw used:  -7.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.078
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2034
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8588  (months      )
   Biowin4 (Primary Survey Model) :   2.9302  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5888
   Biowin6 (MITI Non-Linear Model):   0.1955
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1379
 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):  7.71E-009 Pa (5.78E-011 mm Hg)
  Log Koa (Koawin est  ): 9.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  389 
       Octanol/air (Koa) model:  0.000294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.023 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.7719 E-12 cm3/molecule-sec
      Half-Life =     0.097 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.169 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.023 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  112.3  L/kg (MCI method)
      Log Koc:  2.050       (MCI method)
      Koc    :  20.25  L/kg (Kow method)
      Log Koc:  1.307       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.637 (BCF = 4.334 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.3190 days (HL = 0.04797 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.778)
   Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.778)
       log Kow used: 1.47 (expkow database)
 
 Volatilization from Water:
    Henry LC:  6.03E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.843E+006  hours   (7.681E+004 days)
    Half-Life from Model Lake : 2.011E+007  hours   (8.379E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       0.0654          2.13         1000       
   Water     20.7            1.44e+003    1000       
   Soil      79.1            2.88e+003    1000       
   Sediment  0.158           1.3e+004     0          
     Persistence Time: 1.4e+003 hr