CAS Num: 068555-94-2
SMILES : CCC(=O)C(=CC1C(C=CCC1C)(C)C)C
CHEM   : 1-Penten-3-one, 2-methyl-1-(2,2,6-trimethylcyclohexen-1-yl)-
MOL FOR: C15 H24 O1 
MOL WT : 220.36
------------------------------ 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) =  5.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  284.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00505  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.673  (Modified Grain method)
    Subcooled liquid VP: 0.00789 mm Hg (25 deg C, Mod-Grain method)
                       : 1.05 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.236
       log Kow used: 5.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3667 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 :   3.19E-004  atm-m3/mole  (3.23E+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:  1.185E-003 atm-m3/mole  (1.200E+002 Pa-m3/mole)
      VP:   0.00505 mm Hg (source: MPBPVP)
      WS:   1.24 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.20  (KowWin est)
  Log Kaw used:  -1.885  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.0914
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.1178
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5236
 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):  1.05 Pa (0.00789 mm Hg)
  Log Koa (Koawin est  ): 7.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-006 
       Octanol/air (Koa) model:  2.99E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000103 
       Mackay model           :  0.000228 
       Octanol/air (Koa) model:  0.000239 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.4976 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.894 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000166 (Junge-Pankow, Mackay avg)
      0.000239 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2082  L/kg (MCI method)
      Log Koc:  3.319       (MCI method)
      Koc    :  9931  L/kg (Kow method)
      Log Koc:  3.997       (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 = 3.100 (BCF = 1258 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6860 days (HL = 4.853 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1694)
   Log BAF Arnot-Gobas method (upper trophic) = 3.298 (BAF = 1986)
       log Kow used: 5.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000319 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.239  hours
    Half-Life from Model Lake :      170.7  hours   (7.113 days)

 Removal In Wastewater Treatment:
    Total removal:              83.67  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    81.33  percent
    Total to Air:                1.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0894          1.15         1000       
   Water     11.5            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 919 hr