CAS Num: 069929-17-5
SMILES : O=C(C(C(C=C(C1)C)C)C1)C(C)(C)C
CHEM   : 1-Propanone, 1-(2,4-dimethyl-3-cyclohexen-1-yl)-2,2-dimethyl-
MOL FOR: C13 H22 O1 
MOL WT : 194.32
------------------------------ 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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  245.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0466  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.21  (Modified Grain method)
    Subcooled liquid VP: 0.0526 mm Hg (25 deg C, Mod-Grain method)
                       : 7.01 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  13.45
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91.786 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.86E-004  atm-m3/mole  (3.91E+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:  8.859E-004 atm-m3/mole  (8.976E+001 Pa-m3/mole)
      VP:   0.0466 mm Hg (source: MPBPVP)
      WS:   13.4 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -1.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4779
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5351  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3920
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5225
 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):  7.01 Pa (0.0526 mm Hg)
  Log Koa (Koawin est  ): 5.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.28E-007 
       Octanol/air (Koa) model:  2.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.42E-005 
       Octanol/air (Koa) model:  1.76E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.1910 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      2.48E-005 (Junge-Pankow, Mackay avg)
      1.76E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  582.9  L/kg (MCI method)
      Log Koc:  2.766       (MCI method)
      Koc    :  2607  L/kg (Kow method)
      Log Koc:  3.416       (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 = 2.403 (BCF = 252.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3027 days (HL = 2.008 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.728 (BCF = 534.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.729 (BAF = 535.7)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000386 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.537  hours
    Half-Life from Model Lake :      155.5  hours   (6.478 days)

 Removal In Wastewater Treatment:
    Total removal:              44.76  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    35.06  percent
    Total to Air:                9.36  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0546          0.508        1000       
   Water     13.8            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.445           8.1e+003     0          
     Persistence Time: 754 hr