CAS Number: 41853-05-8
SMILES : CC(C)C1(O)CCC(C)=CC1(=O)
CHEM   : 6-hydroxy-6-isopropyl-3-methyl-2-cyclohexen-1-one
MOL FOR: C10 H16 O2 
MOL WT : 168.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------
    Vapor Pressure (mm Hg) :   ------
    Water Solubility (mg/L):   ------
    Henry LC (atm-m3/mole) :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.49
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  262.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000735  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.098  (Modified Grain method)
    Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)
                       : 0.189 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1520
       log Kow used: 2.49 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.91 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.37E-005  atm-m3/mole  (1.39E+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:  1.070E-007 atm-m3/mole  (1.085E-002 Pa-m3/mole)
      VP:   0.000735 mm Hg (source: MPBPVP)
      WS:   1.52E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.49  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.742
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4904
   Biowin2 (Non-Linear Model)     :   0.1742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5928  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4294  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3932
   Biowin6 (MITI Non-Linear Model):   0.3456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6082
 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):  0.189 Pa (0.00142 mm Hg)
  Log Koa (Koawin est  ): 5.742
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-005 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000572 
       Mackay model           :  0.00127 
       Octanol/air (Koa) model:  1.08E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.0158 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.395 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):
      0.000919 (Junge-Pankow, Mackay avg)
      1.08E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10.04  L/kg (MCI method)
      Log Koc:  1.002       (MCI method)
      Koc    :  122.1  L/kg (Kow method)
      Log Koc:  2.087       (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 = 1.309 (BCF = 20.37 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8467 days (HL = 0.1423 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.303 (BCF = 20.07)
   Log BAF Arnot-Gobas method (upper trophic) = 1.303 (BAF = 20.07)
       log Kow used: 2.49 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      56.76  hours   (2.365 days)
    Half-Life from Model Lake :      727.9  hours   (30.33 days)
 
 Removal In Wastewater Treatment:
    Total removal:               3.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.95  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.168           1.59         1000       
   Water     44              900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 575 hr