CAS Num: 000081-24-3
SMILES : O=S(=O)(CCNC(=O)CCC(C1C2(C(C3C(CC4C(C3CC2O)(CCC(C4)O)C)O)CC1)C)C)O
CHEM   : Ethanesulfonic acid, 2-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12
         -trihydroxy-24-oxocholan-24-yl]amino]-
MOL FOR: C26 H45 N1 O7 S1 
MOL WT : 515.71
------------------------------ 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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  727.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-020  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.64E-018  (Modified Grain method)
    MP  (exp database):  125 dec deg C
    Subcooled liquid VP: 3.45E-019 mm Hg (25 deg C, Mod-Grain method)
                       : 4.6E-017 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  555.4
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.25E-021  atm-m3/mole  (5.32E-016 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:  4.252E-023 atm-m3/mole  (4.308E-018 Pa-m3/mole)
      VP:   3.48E-020 mm Hg (source: MPBPVP)
      WS:   555 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -18.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9289
   Biowin2 (Non-Linear Model)     :   0.9940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2536  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3090
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8271
 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):  4.6E-017 Pa (3.45E-019 mm Hg)
  Log Koa (Koawin est  ): 18.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.52E+010 
       Octanol/air (Koa) model:  1.17E+006 
   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 =  75.8407 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 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    :  1603  L/kg (MCI method)
      Log Koc:  3.205       (MCI method)
      Koc    :  1.208  L/kg (Kow method)
      Log Koc:  0.082       (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) = -1.9547 days (HL = 0.0111 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9265)
   Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9265)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+017  hours   (1.055E+016 days)
    Half-Life from Model Lake : 2.763E+018  hours   (1.151E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00123         3.38         1000       
   Water     11.5            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.84e+003 hr