CAS Number: 3391-90-0
SMILES : CC1CCC(=C(C)C)C(=O)C1
CHEM   : (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
MOL FOR: C10 H16 O1 
MOL WT : 152.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.20
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  GRIFFIN,S ET AL. (1999)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  227.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.162  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  21.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  224 deg C
    VP  (exp database):  1.23E-01 mm Hg (1.64E+001 Pa) at 25 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  173.7
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  212.83 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 :   1.04E-004  atm-m3/mole  (1.05E+001 Pa-m3/mole)
   Group Method:   5.87E-005  atm-m3/mole  (5.95E+000 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  1.868E-004 atm-m3/mole  (1.893E+001 Pa-m3/mole)
      VP:   0.162 mm Hg (source: MPBPVP)
      WS:   174 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -2.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.451
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4498
   Biowin6 (MITI Non-Linear Model):   0.4019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1151
 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):  16.4 Pa (0.123 mm Hg)
  Log Koa (Koawin est  ): 5.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83E-007 
       Octanol/air (Koa) model:  6.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.61E-006 
       Mackay model           :  1.46E-005 
       Octanol/air (Koa) model:  5.55E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.1689 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.144 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi):
      1.06E-005 (Junge-Pankow, Mackay avg)
      5.55E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  136.2  L/kg (MCI method)
      Log Koc:  2.134       (MCI method)
      Koc    :  667.3  L/kg (Kow method)
      Log Koc:  2.824       (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 = 1.699 (BCF = 50.02 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1242 days (HL = 0.7512 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.35)
   Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.35)
       log Kow used: 3.08 (expkow database)
 
 Volatilization from Water:
    Henry LC:  5.87E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      13.57  hours
    Half-Life from Model Lake :      251.4  hours   (10.48 days)
 
 Removal In Wastewater Treatment:
    Total removal:               9.20  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  percent
    Total to Air:                2.88  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0662          0.458        1000       
   Water     25.7            360          1000       
   Soil      74              720          1000       
   Sediment  0.185           3.24e+003    0          
     Persistence Time: 404 hr