CAS Num: 003604-90-8
SMILES : O=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC(=C(CCC1)C)C1(C)C)C)C)C)C)C
CHEM   : 3,5,7,9,11,13,15,17,19-Eicosanonaen-2-one, 5,9,14,18-tetramethyl-20-(
         2,6,6-trimethyl-1-cyclohexen-1-yl)-
MOL FOR: C33 H44 O1 
MOL WT : 456.72
------------------------------ 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) =  12.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  526.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.51E-008  (Modified Grain method)
    Subcooled liquid VP: 2E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 2.67E-006 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.746e-008
       log Kow used: 12.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8649e-006 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.78E-003  atm-m3/mole  (6.87E+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:  1.163E-002 atm-m3/mole  (1.179E+003 Pa-m3/mole)
      VP:   3.38E-010 mm Hg (source: MPBPVP)
      WS:   1.75E-008 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  12.75  (KowWin est)
  Log Kaw used:  -0.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9553  (months      )
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3121
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9160
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  4.98 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 655.7665 E-12 cm3/molecule-sec
      Half-Life =     0.016 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.744 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    37.404247 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.119 Min
   Fraction sorbed to airborne particulates (phi):
      0.982 (Junge-Pankow, Mackay avg)
      0.997 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6.54E+007  L/kg (MCI method)
      Log Koc:  7.816       (MCI method)
      Koc    :  1.49E+008  L/kg (Kow method)
      Log Koc:  8.173       (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 = 1.306 (BCF = 20.25 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 4.3654 days (HL = 2.32e+004 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.018 (BCF = 1.041)
   Log BAF Arnot-Gobas method (upper trophic) = 2.877 (BAF = 752.6)
       log Kow used: 12.75 (estimated)

 Volatilization from Water:
    Henry LC:  0.00678 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.365  hours
    Half-Life from Model Lake :        205  hours   (8.542 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  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       0.00744         0.255        1000       
   Water     13.8            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.258           1.3e+004     0          
     Persistence Time: 1.63e+003 hr