CAS Num: 000499-44-5
SMILES : O=C1C=CC=C(C(C)C)C=C1O
CHEM   : 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
MOL FOR: C10 H12 O2 
MOL WT : 164.21
------------------------------ 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) =  1.83
    Log Kow (Exper. database match) =  1.89
       Exper. Ref:  HANSCH,C ET AL. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  303.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0052  (Modified Grain method)
    Subcooled liquid VP: 0.000106 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0142 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1592
       log Kow used: 1.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1200 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3432 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.98E-005  atm-m3/mole  (3.02E+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:  5.293E-009 atm-m3/mole  (5.363E-004 Pa-m3/mole)
      VP:   3.9E-005 mm Hg (source: MPBPVP)
      WS:   1.59E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (exp database)
  Log Kaw used:  -2.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.804
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8349
   Biowin2 (Non-Linear Model)     :   0.7928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7181  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4774
   Biowin6 (MITI Non-Linear Model):   0.4197
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0421
 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):  0.0141 Pa (0.000106 mm Hg)
  Log Koa (Koawin est  ): 4.804
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000212 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00761 
       Mackay model           :  0.0167 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7923 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.440000 E-17 cm3/molecule-sec
      Half-Life =     0.211 Days (at 7E11 mol/cm3)
      Half-Life =      5.056 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.0122 (Junge-Pankow, Mackay avg)
      1.25E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  11.94  L/kg (MCI method)
      Log Koc:  1.077       (MCI method)
      Koc    :  56.84  L/kg (Kow method)
      Log Koc:  1.755       (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 = 0.914 (BCF = 8.204 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9245 days (HL = 0.119 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.841 (BCF = 6.939)
   Log BAF Arnot-Gobas method (upper trophic) = 0.841 (BAF = 6.939)
       log Kow used: 1.89 (expkow database)

 Volatilization from Water:
    Henry LC:  2.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.48  hours   (1.104 days)
    Half-Life from Model Lake :      396.4  hours   (16.52 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                1.60  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           1.89         1000       
   Water     39.5            360          1000       
   Soil      60              720          1000       
   Sediment  0.0923          3.24e+003    0          
     Persistence Time: 331 hr