CAS Number: 98319-26-7
SMILES : O=C1NC2CCC3C4CCC(C(=O)NC(C)(C)C)C4(C)CCC3C2(C)C=C1
CHEM   : Proscar
MOL FOR: C23 H36 N2 O2 
MOL WT : 372.56
------------------------------ 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) =  3.20
    Log Kow (Exper. database match) =  3.03
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  550.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.39E-010  (Modified Grain method)
    MP  (exp database):  252-254 deg C
    Subcooled liquid VP: 1.42E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 1.89E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  11.68
       log Kow used: 3.03 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  300.87 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylamides
       Amides 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.77E-011  atm-m3/mole  (3.82E-006 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:  2.010E-013 atm-m3/mole  (2.037E-008 Pa-m3/mole)
      VP:   4.79E-012 mm Hg (source: MPBPVP)
      WS:   11.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (exp database)
  Log Kaw used:  -8.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.842
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4387
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6311  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2549
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3701
 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):  1.89E-007 Pa (1.42E-009 mm Hg)
  Log Koa (Koawin est  ): 11.842
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.8 
       Octanol/air (Koa) model:  0.171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.932 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5134 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.999 (Junge-Pankow, Mackay avg)
      0.932 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.552E+004  L/kg (MCI method)
      Log Koc:  4.658       (MCI method)
      Koc    :  354.8  L/kg (Kow method)
      Log Koc:  2.550       (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 = 1.666 (BCF = 46.37 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7203 days (HL = 0.1904 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.663 (BCF = 45.99)
   Log BAF Arnot-Gobas method (upper trophic) = 1.663 (BAF = 45.99)
       log Kow used: 3.03 (expkow database)
 
 Volatilization from Water:
    Henry LC:  3.77E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.998E+007  hours   (1.249E+006 days)
    Half-Life from Model Lake :  3.27E+008  hours   (1.363E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  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       0.0204          4.49         1000       
   Water     3.67            4.32e+003    1000       
   Soil      76.5            8.64e+003    1000       
   Sediment  19.8            3.89e+004    0          
     Persistence Time: 6.9e+003 hr