CAS Number: 145-13-1
SMILES : C1C(O)CC2=CCC3C4CCC(C(=O)C)C4(C)CCC3C2(C)C1
CHEM   : Pregnenolone
MOL FOR: C21 H32 O2 
MOL WT : 316.49
------------------------------ 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) =  3.89
    Log Kow (Exper. database match) =  4.22
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  399.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.32E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.43E-007  (Modified Grain method)
    MP  (exp database):  192 deg C
    Subcooled liquid VP: 1.88E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 2.5E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  7.915
       log Kow used: 4.22 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.06 mg/L (37 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.788 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.17E-008  atm-m3/mole  (1.18E-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:  1.747E-010 atm-m3/mole  (1.770E-005 Pa-m3/mole)
      VP:   3.32E-009 mm Hg (source: MPBPVP)
      WS:   7.92 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (exp database)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.540
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3946
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2130  (months      )
   Biowin4 (Primary Survey Model) :   3.1915  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4122
   Biowin6 (MITI Non-Linear Model):   0.0664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1666
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 10.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.00851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.405 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.4102 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.066 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.859 (Junge-Pankow, Mackay avg)
      0.405 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6518  L/kg (MCI method)
      Log Koc:  3.814       (MCI method)
      Koc    :  1105  L/kg (Kow method)
      Log Koc:  3.043       (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 = 2.451 (BCF = 282.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6398 days (HL = 4.364 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.945 (BCF = 880.6)
   Log BAF Arnot-Gobas method (upper trophic) = 2.951 (BAF = 893.7)
       log Kow used: 4.22 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.903E+004  hours   (3709 days)
    Half-Life from Model Lake : 9.713E+005  hours   (4.047E+004 days)
 
 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.033           1.36         1000       
   Water     12.4            1.44e+003    1000       
   Soil      81.5            2.88e+003    1000       
   Sediment  6.05            1.3e+004     0          
     Persistence Time: 1.8e+003 hr