CAS Num: 000500-02-7
SMILES : O=C(C=CC(C1)C(C)C)C1
CHEM   : 2-Cyclohexen-1-one, 4-(1-methylethyl)-
MOL FOR: C9 H14 O1 
MOL WT : 138.21
------------------------------ 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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  201.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.478  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  63.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  593.4
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.83 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 :   5.61E-005  atm-m3/mole  (5.68E+000 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:  1.465E-004 atm-m3/mole  (1.484E+001 Pa-m3/mole)
      VP:   0.478 mm Hg (source: MPBPVP)
      WS:   593 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -2.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.6441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8713  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4331
   Biowin6 (MITI Non-Linear Model):   0.4277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2284
 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):  58.7 Pa (0.44 mm Hg)
  Log Koa (Koawin est  ): 5.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.11E-008 
       Octanol/air (Koa) model:  3.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.85E-006 
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  2.9E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7578 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.078 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      2.97E-006 (Junge-Pankow, Mackay avg)
      2.9E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  83.18  L/kg (MCI method)
      Log Koc:  1.920       (MCI method)
      Koc    :  331.2  L/kg (Kow method)
      Log Koc:  2.520       (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 = 1.334 (BCF = 21.55 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5935 days (HL = 0.255 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.415 (BCF = 26.03)
   Log BAF Arnot-Gobas method (upper trophic) = 1.415 (BAF = 26.03)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.47  hours
    Half-Life from Model Lake :      245.5  hours   (10.23 days)

 Removal In Wastewater Treatment:
    Total removal:               5.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  percent
    Total to Air:                2.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.52            3.55         1000       
   Water     27.6            360          1000       
   Soil      71.8            720          1000       
   Sediment  0.143           3.24e+003    0          
     Persistence Time: 390 hr