CAS Num: 000591-24-2
SMILES : O=C(CCCC1C)C1
CHEM   : Cyclohexanone, 3-methyl-
MOL FOR: C7 H12 O1 
MOL WT : 112.17
------------------------------ 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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  170.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  285  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  169.5 deg C
    VP  (exp database):  1.50E+00 mm Hg (2.00E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5142
       log Kow used: 1.54 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1500 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  2.15e+004 mg/L (20 deg C)
        Exper. Ref:  STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.79E-005  atm-m3/mole  (6.88E+000 Pa-m3/mole)
   Group Method:   2.18E-005  atm-m3/mole  (2.21E+000 Pa-m3/mole)
   Exper Database: 1.48E-04  atm-m3/mole  (1.50E+001 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:  6.142E-005 atm-m3/mole  (6.224E+000 Pa-m3/mole)
      VP:   2.14 mm Hg (source: MPBPVP)
      WS:   5.14E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -2.218  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.758
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  200 Pa (1.5 mm Hg)
  Log Koa (Koawin est  ): 3.758
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  1.41E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-007 
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.12E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0901 E-12 cm3/molecule-sec
      Half-Life =     0.626 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.71E-007 (Junge-Pankow, Mackay avg)
      1.12E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  27.88  L/kg (MCI method)
      Log Koc:  1.445       (MCI method)
      Koc    :  93.87  L/kg (Kow method)
      Log Koc:  1.973       (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 = 0.685 (BCF = 4.846 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8877 days (HL = 0.1295 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.586 (BCF = 3.859)
   Log BAF Arnot-Gobas method (upper trophic) = 0.586 (BAF = 3.859)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000148 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.271  hours
    Half-Life from Model Lake :      146.3  hours   (6.096 days)

 Removal In Wastewater Treatment:
    Total removal:               8.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                6.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.39            15           1000       
   Water     34.6            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 285 hr