CAS Num: 000079-70-9
SMILES : O=C(C=CC(=C(CCC1C)C)C1(C)C)C
CHEM   : 3-Buten-2-one, 4-(2,5,6,6-tetramethyl-1-cyclohexen-1-yl)-
MOL FOR: C14 H22 O1 
MOL WT : 206.33
------------------------------ 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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  274.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  59.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0124  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  1.65  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  125 @ 11 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.98
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9473 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:  1.130E-003 atm-m3/mole  (1.145E+002 Pa-m3/mole)
      VP:   0.0124 mm Hg (source: MPBPVP)
      WS:   2.98 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -2.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.865
      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)    :   0.3500
   Biowin6 (MITI Non-Linear Model):   0.1544
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6355
 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):  1.71 Pa (0.0128 mm Hg)
  Log Koa (Koawin est  ): 6.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  1.8E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.35E-005 
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  0.000144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2367 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    92.400749 E-17 cm3/molecule-sec
      Half-Life =     0.012 Days (at 7E11 mol/cm3)
      Half-Life =     17.860 Min
   Fraction sorbed to airborne particulates (phi):
      0.000102 (Junge-Pankow, Mackay avg)
      0.000144 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1105  L/kg (MCI method)
      Log Koc:  3.043       (MCI method)
      Koc    :  6278  L/kg (Kow method)
      Log Koc:  3.798       (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 = 2.861 (BCF = 726.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.5715 days (HL = 3.729 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.095 (BCF = 1243)
   Log BAF Arnot-Gobas method (upper trophic) = 3.114 (BAF = 1301)
       log Kow used: 4.84 (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:              73.20  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.10  percent
    Total to Air:                2.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0187          0.233        1000       
   Water     12.8            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.782           8.1e+003     0          
     Persistence Time: 894 hr