CAS Num: 000078-59-1
SMILES : O=C(C=C(CC1(C)C)C)C1
CHEM   : 2-Cyclohexen-1-one, 3,5,5-trimethyl-
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) =  2.62
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  VEITH,GD ET AL. (1980)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  201.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.249  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  33.2  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -8.1 deg C
    BP  (exp database):  215.2 deg C
    VP  (exp database):  4.38E-01 mm Hg (5.84E+001 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3010
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (25 deg C)
        Exper. Ref:  PARRISH,CF (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  369.88 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 :   6.62E-005  atm-m3/mole  (6.71E+000 Pa-m3/mole)
   Group Method:   9.30E-006  atm-m3/mole  (9.42E-001 Pa-m3/mole)
   Exper Database: 6.64E-06  atm-m3/mole  (6.73E-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:  1.504E-005 atm-m3/mole  (1.524E+000 Pa-m3/mole)
      VP:   0.249 mm Hg (source: MPBPVP)
      WS:   3.01E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -3.566  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5046
   Biowin2 (Non-Linear Model)     :   0.2441
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5332
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4423
 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):  58.4 Pa (0.438 mm Hg)
  Log Koa (Koawin est  ): 5.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.14E-008 
       Octanol/air (Koa) model:  4.53E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.86E-006 
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  3.62E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.6910 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.591 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      2.98E-006 (Junge-Pankow, Mackay avg)
      3.62E-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    :  115.1  L/kg (Kow method)
      Log Koc:  2.061       (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 = 0.789 (BCF = 6.147 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8208 days (HL = 0.1511 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.601 (BCF = 3.992)
   Log BAF Arnot-Gobas method (upper trophic) = 0.601 (BAF = 3.992)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  6.64E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      104.9  hours   (4.369 days)
    Half-Life from Model Lake :       1243  hours   (51.77 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.37  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.109           1.72         1000       
   Water     27.4            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 823 hr