CAS Number: 68155-67-9
SMILES : O=C(C(C(CC(C1C(CC2)(C)C)=C2)C)(C1)C)C
CHEM   : Ethanone, 1-(1,2,3,4,6,7,8,8a-octahydro-2,3,8,8-tetramethyl-2-naphtha
         lenyl)-
MOL FOR: C16 H26 O1 
MOL WT : 234.39
------------------------------ 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) =  4.71
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  293.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00151  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.201  (Modified Grain method)
    Subcooled liquid VP: 0.00492 mm Hg (25 deg C, Mod-Grain method)
                       : 0.655 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.725
       log Kow used: 4.71 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3851 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.98E-004  atm-m3/mole  (4.03E+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:  1.709E-004 atm-m3/mole  (1.732E+001 Pa-m3/mole)
      VP:   0.00151 mm Hg (source: MPBPVP)
      WS:   2.73 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.71  (KowWin est)
  Log Kaw used:  -1.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.499
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2749
   Biowin2 (Non-Linear Model)     :   0.0145
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.1805  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3799
   Biowin6 (MITI Non-Linear Model):   0.1423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0968
 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):  0.656 Pa (0.00492 mm Hg)
  Log Koa (Koawin est  ): 6.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-006 
       Octanol/air (Koa) model:  7.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000165 
       Mackay model           :  0.000366 
       Octanol/air (Koa) model:  6.2E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.4665 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.183 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000265 (Junge-Pankow, Mackay avg)
      6.2E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3327  L/kg (MCI method)
      Log Koc:  3.522       (MCI method)
      Koc    :  5320  L/kg (Kow method)
      Log Koc:  3.726       (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 = 2.776 (BCF = 597.3 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.9155 days (HL = 8.232 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.300 (BCF = 1993)
   Log BAF Arnot-Gobas method (upper trophic) = 3.357 (BAF = 2276)
       log Kow used: 4.71 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000398 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.814  hours
    Half-Life from Model Lake :        170  hours   (7.083 days)
 
 Removal In Wastewater Treatment:
    Total removal:              69.12  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    63.70  percent
    Total to Air:                4.86  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0274          0.504        1000       
   Water     7.95            1.44e+003    1000       
   Soil      90.1            2.88e+003    1000       
   Sediment  1.9             1.3e+004     0          
     Persistence Time: 1.4e+003 hr