CAS Number: 68084-50-4
SMILES : C1(C)(C)C(C=CC(=O)CC)C(C)CCC1
CHEM   : 1-Penten-3-one, 1-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, dihydro deriv
         .
MOL FOR: C14 H24 O1 
MOL WT : 208.35
------------------------------ EPI SUMMARY (v4.10) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  4.87
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  270.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0107  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.43  (Modified Grain method)
    Subcooled liquid VP: 0.0157 mm Hg (25 deg C, Mod-Grain method)
                       : 2.09 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.747
       log Kow used: 4.87 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1633 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 :   2.31E-004  atm-m3/mole  (2.34E+001 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:  1.068E-003 atm-m3/mole  (1.082E+002 Pa-m3/mole)
      VP:   0.0107 mm Hg (source: MPBPVP)
      WS:   2.75 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.895
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4713
   Biowin2 (Non-Linear Model)     :   0.1066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5042  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4252
   Biowin6 (MITI Non-Linear Model):   0.2241
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6105
 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):  2.09 Pa (0.0157 mm Hg)
  Log Koa (Koawin est  ): 6.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.43E-006 
       Octanol/air (Koa) model:  1.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.18E-005 
       Mackay model           :  0.000115 
       Octanol/air (Koa) model:  0.000154 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.6019 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  69.4419 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.050 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.848 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      8.32E-005 (Junge-Pankow, Mackay avg)
      0.000154 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1272  L/kg (MCI method)
      Log Koc:  3.104       (MCI method)
      Koc    :  6523  L/kg (Kow method)
      Log Koc:  3.814       (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 v3.01):
   Log BCF from regression-based method = 2.880 (BCF = 759.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4633 days (HL = 2.906 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.010 (BCF = 1024)
   Log BAF Arnot-Gobas method (upper trophic) = 3.024 (BAF = 1056)
       log Kow used: 4.87 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.131  hours
    Half-Life from Model Lake :        177  hours   (7.375 days)
 
 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    71.30  percent
    Total to Air:                2.35  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.282           3.78         1000       
   Water     12.6            900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 908 hr