CAS Number: 63429-28-7
SMILES : CCC(=O)C=CC1=C(CCCC1(C)C)C
CHEM   : (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
MOL FOR: C14 H22 O1 
MOL WT : 206.33
------------------------------ 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) =  4.91
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  279.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.599  (Modified Grain method)
    Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)
                       : 1.35 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.579
       log Kow used: 4.91 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6643 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:  4.727E-004 atm-m3/mole  (4.789E+001 Pa-m3/mole)
      VP:   0.00449 mm Hg (source: MPBPVP)
      WS:   2.58 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.935
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4722
   Biowin2 (Non-Linear Model)     :   0.1094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5086  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4063
   Biowin6 (MITI Non-Linear Model):   0.2840
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6894
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 6.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000169 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 239.6764 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.536 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi):
      0.000129 (Junge-Pankow, Mackay avg)
      0.000169 (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    :  6864  L/kg (Kow method)
      Log Koc:  3.837       (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 = 2.910 (BCF = 812.2 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4569 days (HL = 2.863 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.010 (BCF = 1023)
   Log BAF Arnot-Gobas method (upper trophic) = 3.024 (BAF = 1057)
       log Kow used: 4.91 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000231 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.106  hours
    Half-Life from Model Lake :      176.2  hours   (7.34 days)
 
 Removal In Wastewater Treatment:
    Total removal:              75.64  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.82  percent
    Total to Air:                2.19  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.036           0.459        1000       
   Water     12.6            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 906 hr