CAS Num: 000873-94-9
SMILES : O=C(CC(CC1(C)C)C)C1
CHEM   : Cyclohexanone, 3,3,5-trimethyl-
MOL FOR: C9 H16 O1 
MOL WT : 140.23
------------------------------ 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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  194.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.87  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  116  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  189 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  724.3
       log Kow used: 2.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2457.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.20E-004  atm-m3/mole  (1.21E+001 Pa-m3/mole)
   Group Method:   5.23E-005  atm-m3/mole  (5.30E+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:  2.216E-004 atm-m3/mole  (2.246E+001 Pa-m3/mole)
      VP:   0.87 mm Hg (source: MPBPVP)
      WS:   724 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -2.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.719
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5037
   Biowin2 (Non-Linear Model)     :   0.2389
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6547  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4698  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5532
   Biowin6 (MITI Non-Linear Model):   0.5862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4493
 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):  106 Pa (0.796 mm Hg)
  Log Koa (Koawin est  ): 4.719
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E-008 
       Octanol/air (Koa) model:  1.29E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.02E-006 
       Mackay model           :  2.26E-006 
       Octanol/air (Koa) model:  1.03E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9443 E-12 cm3/molecule-sec
      Half-Life =     0.826 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.916 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.64E-006 (Junge-Pankow, Mackay avg)
      1.03E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  65.15  L/kg (MCI method)
      Log Koc:  1.814       (MCI method)
      Koc    :  284.3  L/kg (Kow method)
      Log Koc:  2.454       (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 = 1.260 (BCF = 18.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5964 days (HL = 0.2533 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.330 (BCF = 21.39)
   Log BAF Arnot-Gobas method (upper trophic) = 1.330 (BAF = 21.39)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.46  hours
    Half-Life from Model Lake :      257.1  hours   (10.71 days)

 Removal In Wastewater Treatment:
    Total removal:               5.50  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.71  percent
    Total to Air:                2.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.52            19.8         1000       
   Water     26.2            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 701 hr