CAS Number: 378-44-9
SMILES : C1=CC(=O)C=C2CCC3C4CC(C)C(O)(C(=O)CO)C4(C)CC(O)C3(F)C12C
CHEM   : Betamethasone
MOL FOR: C22 H29 F1 O5 
MOL WT : 392.47
------------------------------ 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) =  1.72
    Log Kow (Exper. database match) =  1.83
       Exper. Ref:  HANSCH,C ET AL. (1995)
    Log Kow (Exper. database match) =  1.94
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  508.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.81E-014  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.75E-012  (Modified Grain method)
    MP  (exp database):  232 deg C
    Subcooled liquid VP: 9.82E-012 mm Hg (25 deg C, Mod-Grain method)
                       : 1.31E-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):  75.14
       log Kow used: 1.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  89 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & HE,Y (2003)
     Water Sol (Exper. database match) =  66.5 mg/L (25 deg C)
        Exper. Ref:  EPA
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.572 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 :   7.15E-008  atm-m3/mole  (7.25E-003 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:  3.993E-016 atm-m3/mole  (4.046E-011 Pa-m3/mole)
      VP:   5.81E-014 mm Hg (source: MPBPVP)
      WS:   75.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (exp database)
  Log Kaw used:  -5.534  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.474
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1561
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7584  (months      )
   Biowin4 (Primary Survey Model) :   2.8822  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5880
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7746
 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):  1.31E-009 Pa (9.82E-012 mm Hg)
  Log Koa (Koawin est  ): 7.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.29E+003 
       Octanol/air (Koa) model:  7.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000585 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5010 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.847 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):
      1 (Junge-Pankow, Mackay avg)
      0.000585 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  290.8  L/kg (MCI method)
      Log Koc:  2.464       (MCI method)
      Koc    :  36.85  L/kg (Kow method)
      Log Koc:  1.566       (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 = 0.947 (BCF = 8.851 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9941 days (HL = 0.1014 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.861 (BCF = 7.267)
   Log BAF Arnot-Gobas method (upper trophic) = 0.861 (BAF = 7.267)
       log Kow used: 1.94 (expkow database)
 
 Volatilization from Water:
    Henry LC:  7.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.622E+004  hours   (676 days)
    Half-Life from Model Lake : 1.772E+005  hours   (7382 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.20  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       0.0821          3.14         1000       
   Water     16.3            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  0.289           1.3e+004     0          
     Persistence Time: 1.58e+003 hr