CAS Number: 122-57-6
SMILES : O=C(C=Cc(cccc1)c1)C
CHEM   : 3-Buten-2-one, 4-phenyl-
MOL FOR: C10 H10 O1 
MOL WT : 146.19
------------------------------ 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) =  2.04
    Log Kow (Exper. database match) =  2.07
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  234.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  11.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.01  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.34  (Modified Grain method)
    MP  (exp database):  42 deg C
    BP  (exp database):  262 deg C
    VP  (exp database):  1.24E-02 mm Hg (1.65E+000 Pa) at 25 deg C
    Subcooled liquid VP: 0.0183 mm Hg (25 deg C, exp database VP )
                       : 2.43 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1345
       log Kow used: 2.07 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.78 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 :   1.17E-006  atm-m3/mole  (1.19E-001 Pa-m3/mole)
   Group Method:   2.39E-007  atm-m3/mole  (2.42E-002 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:  1.430E-006 atm-m3/mole  (1.449E-001 Pa-m3/mole)
      VP:   0.01 mm Hg (source: MPBPVP)
      WS:   1.35E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (exp database)
  Log Kaw used:  -4.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.390
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8129
   Biowin2 (Non-Linear Model)     :   0.9071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8756  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4488
   Biowin6 (MITI Non-Linear Model):   0.4541
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0414
 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):  2.44 Pa (0.0183 mm Hg)
  Log Koa (Koawin est  ): 6.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-006 
       Octanol/air (Koa) model:  6.03E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-005 
       Mackay model           :  9.84E-005 
       Octanol/air (Koa) model:  4.82E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.6952 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  59.5352 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.436 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.835000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     5.670000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      7.14E-005 (Junge-Pankow, Mackay avg)
      4.82E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  168.8  L/kg (MCI method)
      Log Koc:  2.227       (MCI method)
      Koc    :  184.4  L/kg (Kow method)
      Log Koc:  2.266       (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 = 1.033 (BCF = 10.78 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7121 days (HL = 0.1941 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)
   Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)
       log Kow used: 2.07 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.39E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2963  hours   (123.5 days)
    Half-Life from Model Lake : 3.243E+004  hours   (1351 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.33  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.311           3.24         1000       
   Water     26.3            360          1000       
   Soil      73.2            720          1000       
   Sediment  0.221           3.24e+003    0          
     Persistence Time: 461 hr