CAS Number: 23726-93-4
SMILES : O=C(C(=C(C=CC1)C)C1(C)C)C=CC
CHEM   : 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-, (E)-
MOL FOR: C13 H18 O1 
MOL WT : 190.29
------------------------------ 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) =  4.21
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  265.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.49  (Modified Grain method)
    Subcooled liquid VP: 0.0205 mm Hg (25 deg C, Mod-Grain method)
                       : 2.73 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.48
       log Kow used: 4.21 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.117 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 :   8.15E-005  atm-m3/mole  (8.26E+000 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:  2.247E-004 atm-m3/mole  (2.277E+001 Pa-m3/mole)
      VP:   0.0112 mm Hg (source: MPBPVP)
      WS:   12.5 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -2.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.687
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4799
   Biowin2 (Non-Linear Model)     :   0.1336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5441  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3975  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3775
   Biowin6 (MITI Non-Linear Model):   0.2130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6224
 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):  2.73 Pa (0.0205 mm Hg)
  Log Koa (Koawin est  ): 6.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  1.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.96E-005 
       Mackay model           :  8.78E-005 
       Octanol/air (Koa) model:  9.55E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4954 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 115.1554 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.791248 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    35.360001 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     0.791 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.778 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      6.37E-005 (Junge-Pankow, Mackay avg)
      9.55E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  712.1  L/kg (MCI method)
      Log Koc:  2.853       (MCI method)
      Koc    :  2814  L/kg (Kow method)
      Log Koc:  3.449       (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 = 2.444 (BCF = 277.8 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2620 days (HL = 1.828 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.722 (BCF = 526.7)
   Log BAF Arnot-Gobas method (upper trophic) = 2.723 (BAF = 528.2)
       log Kow used: 4.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.15E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.32  hours
    Half-Life from Model Lake :      239.1  hours   (9.964 days)
 
 Removal In Wastewater Treatment:
    Total removal:              42.29  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.51  percent
    Total to Air:                2.38  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0393          0.587        1000       
   Water     15.3            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.601           8.1e+003     0          
     Persistence Time: 941 hr