CAS Number: 83-48-7
SMILES : OC(CC(=CCC1C(CC2)C3(C2C(C=CC(C(C)C)CC)C)C)C4(C)C1CC3)CC4
CHEM   : (3-beta)-Stigmasta-5,22-dien-3-ol
MOL FOR: C29 H48 O1 
MOL WT : 412.71
------------------------------ EPI SUMMARY (v4.00) --------------------------
 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 v1.67 estimate) =  9.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  452.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.16E-008  (Modified Grain method)
    MP  (exp database):  170 deg C
    Subcooled liquid VP: 5.1E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 6.8E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.277e-005
       log Kow used: 9.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0012037 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.59E-004  atm-m3/mole  (2.63E+001 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:  1.209E-006 atm-m3/mole  (1.225E-001 Pa-m3/mole)
      VP:   1.62E-010 mm Hg (source: MPBPVP)
      WS:   7.28E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.43  (KowWin est)
  Log Kaw used:  -1.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.405
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3419
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0229  (months      )
   Biowin4 (Primary Survey Model) :   3.0749  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0808
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6320
 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):  6.8E-007 Pa (5.1E-009 mm Hg)
  Log Koa (Koawin est  ): 11.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41 
       Octanol/air (Koa) model:  0.0624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.833 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 185.1721 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 192.7721 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.693 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.666 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.393749 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    27.393749 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.995 (Junge-Pankow, Mackay avg)
      0.833 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  4.848E+006  L/kg (MCI method)
      Log Koc:  6.686       (MCI method)
      Koc    :  5.366E+005  L/kg (Kow method)
      Log Koc:  5.730       (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 = 2.932 (BCF = 855.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 2.5586 days (HL = 361.9 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.148 (BCF = 140.5)
   Log BAF Arnot-Gobas method (upper trophic) = 5.737 (BAF = 5.46e+005)
       log Kow used: 9.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000259 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.665  hours
    Half-Life from Model Lake :      243.1  hours   (10.13 days)
 
 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0147          0.684        1000       
   Water     9.17            1.44e+003    1000       
   Soil      65.8            2.88e+003    1000       
   Sediment  25              1.3e+004     0          
     Persistence Time: 2.16e+003 hr