CAS Num: 000127-41-3
SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)C
CHEM   : 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
MOL FOR: C13 H20 O1 
MOL WT : 192.30
------------------------------ 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) =  4.29
    Log Kow (Exper. database match) =  3.85
       Exper. Ref:  GRIFFIN,S ET AL. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  259.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0272  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  3.62  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  131 @ 13 mm Hg deg C
    VP  (exp database):  1.73E-02 mm Hg (2.31E+000 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  24.67
       log Kow used: 3.85 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  106 mg/L (25 deg C)
        Exper. Ref:  ETZWEILER,F ET AL. (1995)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.568 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 :   1.81E-004  atm-m3/mole  (1.83E+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:  2.790E-004 atm-m3/mole  (2.827E+001 Pa-m3/mole)
      VP:   0.0272 mm Hg (source: MPBPVP)
      WS:   24.7 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (exp database)
  Log Kaw used:  -2.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4789
   Biowin2 (Non-Linear Model)     :   0.1303
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5396  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3975
   Biowin6 (MITI Non-Linear Model):   0.2164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6295
 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):  2.31 Pa (0.0173 mm Hg)
  Log Koa (Koawin est  ): 5.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-006 
       Octanol/air (Koa) model:  2.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.7E-005 
       Mackay model           :  0.000104 
       Octanol/air (Koa) model:  1.88E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.1806 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 150.0206 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.535625 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    46.071251 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.618 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.597 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      7.55E-005 (Junge-Pankow, Mackay avg)
      1.88E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  666.7  L/kg (MCI method)
      Log Koc:  2.824       (MCI method)
      Koc    :  1779  L/kg (Kow method)
      Log Koc:  3.250       (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 = 2.207 (BCF = 161.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1566 days (HL = 1.434 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.523 (BCF = 333.4)
   Log BAF Arnot-Gobas method (upper trophic) = 2.523 (BAF = 333.6)
       log Kow used: 3.85 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.901  hours
    Half-Life from Model Lake :      180.6  hours   (7.527 days)

 Removal In Wastewater Treatment:
    Total removal:              29.15  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.67  percent
    Total to Air:                6.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0377          0.459        1000       
   Water     14              900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.515           8.1e+003     0          
     Persistence Time: 869 hr