CAS Number: 84642-57-9
SMILES : CC1CC(CC(C1)(C)C)CC(=O)C2CCCC2(=O)
CHEM   : 2-[2-(3,3,5-trimethylcyclohexyl)acetyl]cyclopentan-1-one
MOL FOR: C16 H26 O2 
MOL WT : 250.38
------------------------------ 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) =  4.90
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  339.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.57E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0101  (Modified Grain method)
    Subcooled liquid VP: 0.00047 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0627 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.545
       log Kow used: 4.90 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  129.54 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.46E-007  atm-m3/mole  (1.48E-002 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:  1.614E-005 atm-m3/mole  (1.636E+000 Pa-m3/mole)
      VP:   7.57E-005 mm Hg (source: MPBPVP)
      WS:   1.54 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.90  (KowWin est)
  Log Kaw used:  -5.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.124
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4581
   Biowin2 (Non-Linear Model)     :   0.0401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4767
   Biowin6 (MITI Non-Linear Model):   0.2463
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0964
 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):  0.0627 Pa (0.00047 mm Hg)
  Log Koa (Koawin est  ): 10.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.79E-005 
       Octanol/air (Koa) model:  0.00327 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00173 
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.207 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1296 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.731 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00277 (Junge-Pankow, Mackay avg)
      0.207 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  508.1  L/kg (MCI method)
      Log Koc:  2.706       (MCI method)
      Koc    :  1.063E+004  L/kg (Kow method)
      Log Koc:  4.027       (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 = 2.899 (BCF = 792 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0425 days (HL = 1.103 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.638 (BCF = 434)
   Log BAF Arnot-Gobas method (upper trophic) = 2.640 (BAF = 436.2)
       log Kow used: 4.90 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.46E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6347  hours   (264.5 days)
    Half-Life from Model Lake : 6.937E+004  hours   (2891 days)
 
 Removal In Wastewater Treatment:
    Total removal:              74.28  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.63  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.285           9.46         1000       
   Water     17.5            900          1000       
   Soil      81.8            1.8e+003     1000       
   Sediment  0.489           8.1e+003     0          
     Persistence Time: 1.16e+003 hr