CAS Number: 614-47-1
SMILES : c1ccc(cc1)C=CC(=O)c2ccccc2
CHEM   : (E)-1,3-di(phenyl)prop-2-en-1-one
MOL FOR: C15 H12 O1 
MOL WT : 208.26
------------------------------ 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) =  3.66
    Log Kow (Exper. database match) =  3.08
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  331.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.72E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0103  (Modified Grain method)
    MP  (exp database):  59 deg C
    BP  (exp database):  346.5 deg C
    Subcooled liquid VP: 0.00016 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0213 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  92.93
       log Kow used: 3.08 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.145 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 :   2.32E-007  atm-m3/mole  (2.35E-002 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:  2.276E-007 atm-m3/mole  (2.307E-002 Pa-m3/mole)
      VP:   7.72E-005 mm Hg (source: MPBPVP)
      WS:   92.9 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (exp database)
  Log Kaw used:  -5.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.103
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9114
   Biowin2 (Non-Linear Model)     :   0.9607
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7605  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5348  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3049
   Biowin6 (MITI Non-Linear Model):   0.1987
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2208
 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):  0.0213 Pa (0.00016 mm Hg)
  Log Koa (Koawin est  ): 8.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000141 
       Octanol/air (Koa) model:  3.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00505 
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.00248 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3506 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  26.0106 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    5.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.935 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.00809 (Junge-Pankow, Mackay avg)
      0.00248 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3701  L/kg (MCI method)
      Log Koc:  3.568       (MCI method)
      Koc    :  667.3  L/kg (Kow method)
      Log Koc:  2.824       (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 = 1.114 (BCF = 13 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5050 days (HL = 0.3126 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.805 (BCF = 63.77)
   Log BAF Arnot-Gobas method (upper trophic) = 1.805 (BAF = 63.77)
       log Kow used: 3.08 (expkow database)
 
 Volatilization from Water:
    Henry LC:  2.32E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3643  hours   (151.8 days)
    Half-Life from Model Lake : 3.987E+004  hours   (1661 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.44  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.59            7.74         1000       
   Water     22.6            360          1000       
   Soil      74.2            720          1000       
   Sediment  2.61            3.24e+003    0          
     Persistence Time: 508 hr