CAS Num: 000475-31-0
SMILES : O=C(NCC(=O)O)CCC(C(C(C(C(C(C(C(C1)CC(O)C2)(C2)C)C3)C1O)C4)(C3O)C)C4)C
         
CHEM   : Glycocholic acid
MOL FOR: C26 H43 N1 O6 
MOL WT : 465.64
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.41
    Log Kow (Exper. database match) =  1.65
       Exper. Ref:  RODA,A ET AL. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  664.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  289.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.58E-016  (Modified Grain method)
    MP  (exp database):  166.5 deg C
    Subcooled liquid VP: 5.56E-017 mm Hg (25 deg C, Mod-Grain method)
                       : 7.41E-015 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  46.25
       log Kow used: 1.65 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.3 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36289 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Amides -acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.43E-018  atm-m3/mole  (3.48E-013 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:  2.570E-020 atm-m3/mole  (2.604E-015 Pa-m3/mole)
      VP:   1.94E-018 mm Hg (source: MPBPVP)
      WS:   46.3 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (exp database)
  Log Kaw used:  -15.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.503
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9170
   Biowin2 (Non-Linear Model)     :   0.4105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5362  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8484  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5898
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6663
 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):  7.41E-015 Pa (5.56E-017 mm Hg)
  Log Koa (Koawin est  ): 17.503
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+008 
       Octanol/air (Koa) model:  7.82E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.2338 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1472  L/kg (MCI method)
      Log Koc:  3.168       (MCI method)
      Koc    :  1.659  L/kg (Kow method)
      Log Koc:  0.220       (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 v3.00):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9664 days (HL = 0.108 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.651 (BCF = 4.473)
   Log BAF Arnot-Gobas method (upper trophic) = 0.651 (BAF = 4.473)
       log Kow used: 1.65 (expkow database)

 Volatilization from Water:
    Henry LC:  3.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.683E+014  hours   (1.535E+013 days)
    Half-Life from Model Lake : 4.018E+015  hours   (1.674E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       0.0232          3.51         1000       
   Water     12.5            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  1.03            8.1e+003     0          
     Persistence Time: 1.66e+003 hr