CAS Number: 86981-84-2
SMILES : Cc1ccc(cc1)C(C)CCC(=O)C(=C)C
CHEM   : 
MOL FOR: C15 H20 O1 
MOL WT : 216.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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) =  4.61
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  296.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00134  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.178  (Modified Grain method)
    Subcooled liquid VP: 0.00235 mm Hg (25 deg C, Mod-Grain method)
                       : 0.313 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  4.158
       log Kow used: 4.61 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.72686 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.54E-006  atm-m3/mole  (8.65E-001 Pa-m3/mole)
   Group Method:   5.35E-006  atm-m3/mole  (5.42E-001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  9.173E-005 atm-m3/mole  (9.295E+000 Pa-m3/mole)
      VP:   0.00134 mm Hg (source: MPBPVP)
      WS:   4.16 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -3.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.067
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7607
   Biowin2 (Non-Linear Model)     :   0.6543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5489  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3764  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3629
   Biowin6 (MITI Non-Linear Model):   0.2930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6449
 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):  0.313 Pa (0.00235 mm Hg)
  Log Koa (Koawin est  ): 8.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-006 
       Octanol/air (Koa) model:  2.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000346 
       Mackay model           :  0.000765 
       Octanol/air (Koa) model:  0.00229 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.5530 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.120 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000556 (Junge-Pankow, Mackay avg)
      0.00229 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2410  L/kg (MCI method)
      Log Koc:  3.382       (MCI method)
      Koc    :  4684  L/kg (Kow method)
      Log Koc:  3.671       (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 = 2.709 (BCF = 511.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3252 days (HL = 2.115 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.861 (BCF = 725.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.865 (BAF = 732.6)
       log Kow used: 4.61 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.35E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      162.5  hours   (6.769 days)
    Half-Life from Model Lake :       1896  hours   (78.98 days)
 
 Removal In Wastewater Treatment:
    Total removal:              61.73  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.06  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.159           3.61         1000       
   Water     17.3            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.36            8.1e+003     0          
     Persistence Time: 1.07e+003 hr