CAS Number: 55638-41-0
SMILES : C(CCC1(C)C)C(C)=C1CCC(=CCCC(=O)C)C
CHEM   : 5-OCTEN-2-ONE, 6-METHYL-8-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-
MOL FOR: C18 H30 O1 
MOL WT : 262.44
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  6.65
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  332.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000148  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0198  (Modified Grain method)
    Subcooled liquid VP: 0.000688 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0917 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.04249
       log Kow used: 6.65 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.87542 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.95E-003  atm-m3/mole  (1.97E+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:  1.203E-003 atm-m3/mole  (1.219E+002 Pa-m3/mole)
      VP:   0.000148 mm Hg (source: MPBPVP)
      WS:   0.0425 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -1.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.748
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4455
   Biowin2 (Non-Linear Model)     :   0.0524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2934  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3818
   Biowin6 (MITI Non-Linear Model):   0.2201
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6175
 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):  0.0917 Pa (0.000688 mm Hg)
  Log Koa (Koawin est  ): 7.748
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.27E-005 
       Octanol/air (Koa) model:  1.37E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.0011 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.3853 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.616 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    91.059372 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.123 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00189 (Junge-Pankow, Mackay avg)
      0.0011 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.18E+004  L/kg (MCI method)
      Log Koc:  4.072       (MCI method)
      Koc    :  6.295E+004  L/kg (Kow method)
      Log Koc:  4.799       (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 = 4.052 (BCF = 1.128e+004 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 1.0641 days (HL = 11.59 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.344 (BCF = 2209)
   Log BAF Arnot-Gobas method (upper trophic) = 4.653 (BAF = 4.5e+004)
       log Kow used: 6.65 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.139  hours
    Half-Life from Model Lake :      159.2  hours   (6.632 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.66  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.55  percent
    Total to Air:                0.34  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0192          0.243        1000       
   Water     9.73            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  5.46            8.1e+003     0          
     Persistence Time: 949 hr