CAS Num: 068480-17-1
SMILES : O=C(CCC(C(=CCC1)C)C1(C)C)CC
CHEM   : 3-Pentanone, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-
MOL FOR: C14 H24 O1 
MOL WT : 208.35
------------------------------ 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) =  4.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  271.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00816  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.09  (Modified Grain method)
    Subcooled liquid VP: 0.0153 mm Hg (25 deg C, Mod-Grain method)
                       : 2.04 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.755
       log Kow used: 4.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.052 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.12E-004  atm-m3/mole  (5.19E+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:  5.957E-004 atm-m3/mole  (6.036E+001 Pa-m3/mole)
      VP:   0.00816 mm Hg (source: MPBPVP)
      WS:   3.75 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:  -1.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.389
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4713
   Biowin2 (Non-Linear Model)     :   0.1066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4856
   Biowin6 (MITI Non-Linear Model):   0.3732
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4045
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 6.389
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  6.01E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  4.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.4404 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.291 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):
      8.54E-005 (Junge-Pankow, Mackay avg)
      4.81E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1272  L/kg (MCI method)
      Log Koc:  3.104       (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 = 596.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2551 days (HL = 1.799 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.816 (BCF = 654.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.820 (BAF = 660)
       log Kow used: 4.71 (estimated)

 Volatilization from Water:
    Henry LC:  0.000512 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.124  hours
    Half-Life from Model Lake :      155.1  hours   (6.463 days)

 Removal In Wastewater Treatment:
    Total removal:              69.74  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    63.22  percent
    Total to Air:                5.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0487          0.513        1000       
   Water     11.9            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.841           8.1e+003     0          
     Persistence Time: 826 hr