CAS Num: 000093-91-4
SMILES : O=C(c(cccc1)c1)CC(=O)C
CHEM   : 1,3-Butanedione, 1-phenyl-
MOL FOR: C10 H10 O2 
MOL WT : 162.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  263.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00759  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.01  (Modified Grain method)
    MP  (exp database):  56 deg C
    BP  (exp database):  261.5 deg C
    Subcooled liquid VP: 0.0147 mm Hg (25 deg C, Mod-Grain method)
                       : 1.96 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.031e+004
       log Kow used: 0.61 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  383 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27461 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Diketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.60E-009  atm-m3/mole  (6.69E-004 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:  7.975E-008 atm-m3/mole  (8.081E-003 Pa-m3/mole)
      VP:   0.00759 mm Hg (source: MPBPVP)
      WS:   2.03E+004 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -6.569  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.8318
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8178  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5742  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5560
   Biowin6 (MITI Non-Linear Model):   0.6364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2602
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.96 Pa (0.0147 mm Hg)
  Log Koa (Koawin est  ): 7.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.53E-006 
       Octanol/air (Koa) model:  3.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.53E-005 
       Mackay model           :  0.000122 
       Octanol/air (Koa) model:  0.000296 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4048 E-12 cm3/molecule-sec
      Half-Life =     4.448 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      8.89E-005 (Junge-Pankow, Mackay avg)
      0.000296 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  20.53  L/kg (MCI method)
      Log Koc:  1.312       (MCI method)
      Koc    :  45.05  L/kg (Kow method)
      Log Koc:  1.654       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5566 days (HL = 0.02776 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.048 (BCF = 1.116)
   Log BAF Arnot-Gobas method (upper trophic) = 0.048 (BAF = 1.116)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+005  hours   (4707 days)
    Half-Life from Model Lake : 1.233E+006  hours   (5.136E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            107          1000       
   Water     26.7            360          1000       
   Soil      73.1            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 664 hr