CAS Number: 514-07-8
SMILES : O=C(CCC1(C)C(CCC2(C(CC(C3)(C)C)C4(C3)C)C)C5(C2=CC4)C)C(C)(C)C1CC5
CHEM   : Taraxerone
MOL FOR: C30 H48 O1 
MOL WT : 424.72
------------------------------ 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) =  8.68
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  450.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-008  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.2E-006  (Modified Grain method)
    Subcooled liquid VP: 1.27E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00017 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.307e-005
       log Kow used: 8.68 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0023226 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.80E-003  atm-m3/mole  (1.82E+002 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:  1.615E-004 atm-m3/mole  (1.636E+001 Pa-m3/mole)
      VP:   2.4E-008 mm Hg (source: MPBPVP)
      WS:   8.31E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.68  (KowWin est)
  Log Kaw used:  -1.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.813
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5514
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.9654  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2921  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2161
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3531
 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):  0.000169 Pa (1.27E-006 mm Hg)
  Log Koa (Koawin est  ): 9.813
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0177 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.39 
       Mackay model           :  0.586 
       Octanol/air (Koa) model:  0.113 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.0134 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.035 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.488 (Junge-Pankow, Mackay avg)
      0.113 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  7.393E+006  L/kg (MCI method)
      Log Koc:  6.869       (MCI method)
      Koc    :  8.353E+005  L/kg (Kow method)
      Log Koc:  5.922       (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 = 3.301 (BCF = 1999 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.6414 days (HL = 437.9 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.878 (BCF = 754.3)
   Log BAF Arnot-Gobas method (upper trophic) = 6.459 (BAF = 2.875e+006)
       log Kow used: 8.68 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.0018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.773  hours
    Half-Life from Model Lake :      203.1  hours   (8.461 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0105          1.91         1000       
   Water     1.78            4.32e+003    1000       
   Soil      50.8            8.64e+003    1000       
   Sediment  47.4            3.89e+004    0          
     Persistence Time: 8.44e+003 hr