CAS Num: 000098-53-3
SMILES : O=C(CCC(C(C)(C)C)C1)C1
CHEM   : Cyclohexanone, 4-(1,1-dimethylethyl)-
MOL FOR: C10 H18 O1 
MOL WT : 154.25
------------------------------ 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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  210.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Modified Grain method)
    VP (Pa, 25 deg C) :  23.1  (Modified Grain method)
    MP  (exp database):  48.5 deg C
    BP  (exp database):  114 @ 20 mm Hg deg C
    Subcooled liquid VP: 0.284 mm Hg (25 deg C, Mod-Grain method)
                       : 37.9 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  239.8
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1262.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.59E-004  atm-m3/mole  (1.61E+001 Pa-m3/mole)
   Group Method:   7.39E-005  atm-m3/mole  (7.48E+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:  1.464E-004 atm-m3/mole  (1.484E+001 Pa-m3/mole)
      VP:   0.173 mm Hg (source: MPBPVP)
      WS:   240 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -2.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4970
   Biowin2 (Non-Linear Model)     :   0.2046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4495  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5312
   Biowin6 (MITI Non-Linear Model):   0.5448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5694
 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):  37.9 Pa (0.284 mm Hg)
  Log Koa (Koawin est  ): 5.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-008 
       Octanol/air (Koa) model:  3.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.86E-006 
       Mackay model           :  6.34E-006 
       Octanol/air (Koa) model:  2.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7959 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.675 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      4.6E-006 (Junge-Pankow, Mackay avg)
      2.46E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  119.3  L/kg (MCI method)
      Log Koc:  2.077       (MCI method)
      Koc    :  537.4  L/kg (Kow method)
      Log Koc:  2.730       (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 = 1.584 (BCF = 38.39 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3852 days (HL = 0.412 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.751 (BCF = 56.37)
   Log BAF Arnot-Gobas method (upper trophic) = 1.751 (BAF = 56.37)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      11.11  hours
    Half-Life from Model Lake :      225.3  hours   (9.388 days)

 Removal In Wastewater Treatment:
    Total removal:               8.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.77  percent
    Total to Air:                3.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             17.3         1000       
   Water     21.6            900          1000       
   Soil      76.9            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 755 hr