CAS Number: 5164-78-3
SMILES : CC=CC=C1C(=CC(=O)CC1(C)C)C
CHEM   : 4-[(E)-but-2-enylidene]-3,5,5-trimethylcyclohex-2-en-1-one
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):  280.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00393  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.525  (Modified Grain method)
    Subcooled liquid VP: 0.00947 mm Hg (25 deg C, Mod-Grain method)
                       : 1.26 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 :   1.25E-004  atm-m3/mole  (1.26E+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:  7.885E-005 atm-m3/mole  (7.989E+000 Pa-m3/mole)
      VP:   0.00393 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:  -2.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.502
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5883
   Biowin2 (Non-Linear Model)     :   0.4935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6666  (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): -0.9402
 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):  1.26 Pa (0.00947 mm Hg)
  Log Koa (Koawin est  ): 6.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  7.8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.58E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  6.24E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.4467 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000138 (Junge-Pankow, Mackay avg)
      6.24E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  697.9  L/kg (MCI method)
      Log Koc:  2.844       (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) = 0.2961 days (HL = 1.977 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.744 (BCF = 555.1)
   Log BAF Arnot-Gobas method (upper trophic) = 2.746 (BAF = 557)
       log Kow used: 4.21 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000125 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.869  hours
    Half-Life from Model Lake :      201.5  hours   (8.396 days)
 
 Removal In Wastewater Treatment:
    Total removal:              43.13  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.26  percent
    Total to Air:                3.48  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.126           0.888        1000       
   Water     21.2            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.55            3.24e+003    0          
     Persistence Time: 423 hr