CAS Number: 596-84-9
SMILES : CC1(CCCC2(C1CCC3(C2CCC(O3)(C)C=C)C)C)C
CHEM   : (3R,4aS,6aR,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,
         9,10,10b-octahydro-1H-benzo[f]chromene
MOL FOR: C20 H34 O1 
MOL WT : 290.49
------------------------------ EPI SUMMARY (v4.00) --------------------------
    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 v1.67 estimate) =  6.47
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  323.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.025  (Modified Grain method)
    Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)
                       : 0.144 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04131
       log Kow used: 6.47 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.071584 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.14E-003  atm-m3/mole  (1.15E+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:  1.730E-003 atm-m3/mole  (1.753E+002 Pa-m3/mole)
      VP:   0.000187 mm Hg (source: MPBPVP)
      WS:   0.0413 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.47  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.802
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4738
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7001  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3035
   Biowin6 (MITI Non-Linear Model):   0.0577
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1377
 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):  0.144 Pa (0.00108 mm Hg)
  Log Koa (Koawin est  ): 7.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-005 
       Octanol/air (Koa) model:  1.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000752 
       Mackay model           :  0.00166 
       Octanol/air (Koa) model:  0.00124 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.7435 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.262 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi):
      0.00121 (Junge-Pankow, Mackay avg)
      0.00124 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  5.76E+004  L/kg (MCI method)
      Log Koc:  4.760       (MCI method)
      Koc    :  2.59E+004  L/kg (Kow method)
      Log Koc:  4.413       (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 = 3.938 (BCF = 8673 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.3593 days (HL = 22.87 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.657 (BCF = 4541)
   Log BAF Arnot-Gobas method (upper trophic) = 5.236 (BAF = 1.724e+005)
       log Kow used: 6.47 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.615  hours
    Half-Life from Model Lake :      171.4  hours   (7.143 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.44  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.36  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0666          4.4          1000       
   Water     2.31            4.32e+003    1000       
   Soil      83.9            8.64e+003    1000       
   Sediment  13.7            3.89e+004    0          
     Persistence Time: 4.74e+003 hr