CAS Number: 79044-50-1
SMILES : CC(=O)C1=CCC2C=CCC2C1
CHEM   : 
MOL FOR: C11 H14 O1 
MOL WT : 162.23
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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 v1.68 estimate) =  2.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  238.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.071  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.46  (Modified Grain method)
    Subcooled liquid VP: 0.0751 mm Hg (25 deg C, Mod-Grain method)
                       : 10 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  441.7
       log Kow used: 2.55 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.014 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 :   4.52E-005  atm-m3/mole  (4.58E+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:  3.431E-005 atm-m3/mole  (3.477E+000 Pa-m3/mole)
      VP:   0.071 mm Hg (source: MPBPVP)
      WS:   442 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -2.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.283
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6771
   Biowin2 (Non-Linear Model)     :   0.5627
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8182  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4503
   Biowin6 (MITI Non-Linear Model):   0.3168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1371
 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):  10 Pa (0.0751 mm Hg)
  Log Koa (Koawin est  ): 5.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  4.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  3.77E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 141.9338 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    39.963127 E-17 cm3/molecule-sec
      Half-Life =     0.029 Days (at 7E11 mol/cm3)
      Half-Life =     41.294 Min
   Fraction sorbed to airborne particulates (phi):
      1.74E-005 (Junge-Pankow, Mackay avg)
      3.77E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  301.4  L/kg (MCI method)
      Log Koc:  2.479       (MCI method)
      Koc    :  339.8  L/kg (Kow method)
      Log Koc:  2.531       (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 v3.01):
   Log BCF from regression-based method = 1.351 (BCF = 22.45 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1546 days (HL = 1.428 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.559 (BCF = 36.2)
   Log BAF Arnot-Gobas method (upper trophic) = 1.559 (BAF = 36.21)
       log Kow used: 2.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.52E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       17.8  hours
    Half-Life from Model Lake :        301  hours   (12.54 days)
 
 Removal In Wastewater Treatment:
    Total removal:               5.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.09  percent
    Total to Air:                2.34  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0637          0.499        1000       
   Water     24.1            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 430 hr