CAS Num: 000503-93-5
SMILES : O=C1C(C)=CC=CC(C)(C)C1
CHEM   : 2,4-CYCLOHEPTADIEN-1-ONE, 2,6,6-TRIMETHYL-
MOL FOR: C10 H14 O1 
MOL WT : 150.22
------------------------------ 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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  225.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.135  (Modified Grain method)
    VP (Pa, 25 deg C) :  18  (Modified Grain method)
    Subcooled liquid VP: 0.145 mm Hg (25 deg C, Mod-Grain method)
                       : 19.3 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  255.6
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  160.65 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 :   6.30E-005  atm-m3/mole  (6.38E+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:  1.044E-004 atm-m3/mole  (1.058E+001 Pa-m3/mole)
      VP:   0.135 mm Hg (source: MPBPVP)
      WS:   256 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -2.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.2141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4901
   Biowin6 (MITI Non-Linear Model):   0.4506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4693
 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):  19.3 Pa (0.145 mm Hg)
  Log Koa (Koawin est  ): 5.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-007 
       Octanol/air (Koa) model:  7.4E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-006 
       Mackay model           :  1.24E-005 
       Octanol/air (Koa) model:  5.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.3322 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.745 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      9.01E-006 (Junge-Pankow, Mackay avg)
      5.92E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  121.2  L/kg (MCI method)
      Log Koc:  2.083       (MCI method)
      Koc    :  523.9  L/kg (Kow method)
      Log Koc:  2.719       (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 = 1.576 (BCF = 37.71 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3832 days (HL = 0.4138 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.44)
   Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.44)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      12.64  hours
    Half-Life from Model Lake :      240.7  hours   (10.03 days)

 Removal In Wastewater Treatment:
    Total removal:               7.89  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.65  percent
    Total to Air:                3.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.102           1.16         1000       
   Water     21.8            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.169           8.1e+003     0          
     Persistence Time: 766 hr