CAS Number: 313973-37-4
SMILES : O=C(CCC=C)C(=C)C1CCCCC1
CHEM   : 2-cyclohexyl-1,6-heptadien-3-one
MOL FOR: C13 H20 O1 
MOL WT : 192.30
------------------------------ 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) =  4.56
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  260.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0262  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.49  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.081
       log Kow used: 4.56 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0101 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 :   1.30E-004  atm-m3/mole  (1.32E+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:  1.090E-003 atm-m3/mole  (1.105E+002 Pa-m3/mole)
      VP:   0.0262 mm Hg (source: MPBPVP)
      WS:   6.08 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.56  (KowWin est)
  Log Kaw used:  -2.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.835
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6628
   Biowin2 (Non-Linear Model)     :   0.4564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4986
   Biowin6 (MITI Non-Linear Model):   0.4656
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4321
 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):  3.49 Pa (0.0262 mm Hg)
  Log Koa (Koawin est  ): 6.835
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.59E-007 
       Octanol/air (Koa) model:  1.68E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.1E-005 
       Mackay model           :  6.87E-005 
       Octanol/air (Koa) model:  0.000134 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.0645 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi):
      4.99E-005 (Junge-Pankow, Mackay avg)
      0.000134 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  980  L/kg (MCI method)
      Log Koc:  2.991       (MCI method)
      Koc    :  4395  L/kg (Kow method)
      Log Koc:  3.643       (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 = 2.677 (BCF = 475.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2283 days (HL = 1.692 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.774 (BCF = 594.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.776 (BAF = 597.6)
       log Kow used: 4.56 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.66  hours
    Half-Life from Model Lake :      199.8  hours   (8.327 days)
 
 Removal In Wastewater Treatment:
    Total removal:              60.61  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.71  percent
    Total to Air:                2.37  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.322           2.36         1000       
   Water     20.8            360          1000       
   Soil      78.2            720          1000       
   Sediment  0.72            3.24e+003    0          
     Persistence Time: 428 hr