CAS Number: 302-95-4
SMILES : C12(C)C3CC(O)C4(C)C(C(C)CCC(=O)O([Na]))CCC4C3CCC1CC(O)CC2
CHEM   : Cholan-24-oic acid, 3,12-dihydroxy-, monosodium salt, (3.alpha.,5.bet
         a.,12.alpha.)-
MOL FOR: C24 H39 O4 Na1 
MOL WT : 414.57
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  1.24
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  704.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-021  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.12E-018  (Modified Grain method)
    Subcooled liquid VP: 1.24E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 1.65E-015 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  215.2
       log Kow used: 1.24 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.953 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.42E-011  atm-m3/mole  (1.43E-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:  2.122E-023 atm-m3/mole  (2.150E-018 Pa-m3/mole)
      VP:   8.37E-021 mm Hg (source: MPBPVP)
      WS:   215 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.24  (KowWin est)
  Log Kaw used:  -9.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.476
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5829
   Biowin2 (Non-Linear Model)     :   0.0417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5919  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6189  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4772
   Biowin6 (MITI Non-Linear Model):   0.0446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4166
 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):  1.65E-015 Pa (1.24E-017 mm Hg)
  Log Koa (Koawin est  ): 10.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+009 
       Octanol/air (Koa) model:  0.00735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.37 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.7694 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.479 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      0.37 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1610  L/kg (MCI method)
      Log Koc:  3.207       (MCI method)
      Koc    :  1.044  L/kg (Kow method)
      Log Koc:  0.019       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0691 days (HL = 1.172 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.299 (BCF = 199.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.299 (BAF = 199.1)
       log Kow used: 3.50 (expkow database)
 
 Volatilization from Water:
    Henry LC:  1.42E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.395E+007  hours   (3.498E+006 days)
    Half-Life from Model Lake : 9.158E+008  hours   (3.816E+007 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.155           4.96         1000       
   Water     16.3            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.19e+003 hr