CAS Number: 5355-63-5
SMILES : CC(=O)C(Cc1ccccc1)O
CHEM   : 3-hydroxy-4-phenylbutan-2-one
MOL FOR: C10 H12 O2 
MOL WT : 164.21
------------------------------ 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) =  1.34
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  277.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000335  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0446  (Modified Grain method)
    Subcooled liquid VP: 0.000566 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0755 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.509e+004
       log Kow used: 1.34 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4007.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   8.28E-007  atm-m3/mole  (8.39E-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:  4.797E-009 atm-m3/mole  (4.860E-004 Pa-m3/mole)
      VP:   0.000335 mm Hg (source: MPBPVP)
      WS:   1.51E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -4.470  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.810
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0177
   Biowin2 (Non-Linear Model)     :   0.9763
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9209  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4376
   Biowin6 (MITI Non-Linear Model):   0.5046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0492
 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):  0.0755 Pa (0.000566 mm Hg)
  Log Koa (Koawin est  ): 5.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-005 
       Octanol/air (Koa) model:  1.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00143 
       Mackay model           :  0.00317 
       Octanol/air (Koa) model:  1.27E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.9934 E-12 cm3/molecule-sec
      Half-Life =     0.713 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.0023 (Junge-Pankow, Mackay avg)
      1.27E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  13.29  L/kg (MCI method)
      Log Koc:  1.123       (MCI method)
      Koc    :  28.21  L/kg (Kow method)
      Log Koc:  1.450       (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 = 0.298 (BCF = 1.985 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.5905 days (HL = 0.02567 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.295 (BCF = 1.971)
   Log BAF Arnot-Gobas method (upper trophic) = 0.295 (BAF = 1.971)
       log Kow used: 1.34 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.28E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      907.4  hours   (37.81 days)
    Half-Life from Model Lake : 1.001E+004  hours   (416.9 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.64            17.1         1000       
   Water     37.3            360          1000       
   Soil      61              720          1000       
   Sediment  0.0891          3.24e+003    0          
     Persistence Time: 399 hr