CAS Number: 82508-15-4
SMILES : CC=1C=CC(CC=1)C(C)CC(=O)C=C(C)C
CHEM   : 2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one
MOL FOR: C15 H22 O1 
MOL WT : 218.34
------------------------------ 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) =  5.72
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  291.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0055  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.733  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4567
       log Kow used: 5.72 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28194 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 :   Incomplete
   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:  3.460E-003 atm-m3/mole  (3.506E+002 Pa-m3/mole)
      VP:   0.0055 mm Hg (source: MPBPVP)
      WS:   0.457 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6504
   Biowin2 (Non-Linear Model)     :   0.3671
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5105  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2439
   Biowin6 (MITI Non-Linear Model):   0.0777
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2756
 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):  0.733 Pa (0.0055 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000327 
       Octanol/air (Koa) model:  not available
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.6943 E-12 cm3/molecule-sec
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000237 (Junge-Pankow, Mackay avg)
      not available (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1328  L/kg (MCI method)
      Log Koc:  3.123       (MCI method)
      Koc    :  1.926E+004  L/kg (Kow method)
      Log Koc:  4.285       (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 = 3.442 (BCF = 2766 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.7127 days (HL = 5.161 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.254 (BCF = 1794)
   Log BAF Arnot-Gobas method (upper trophic) = 3.466 (BAF = 2923)
       log Kow used: 5.72 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00346 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.758  hours
    Half-Life from Model Lake :      143.1  hours   (5.962 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.48  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    86.34  percent
    Total to Air:                4.44  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           1.12         1000       
   Water     16.9            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  1.23            8.1e+003     0          
     Persistence Time: 491 hr