CAS Number: 18216-74-5
SMILES : O=C(CCC(c(cccc1)c1)C)C
CHEM   : 2-Hexanone, 5-phenyl-
MOL FOR: C12 H16 O1 
MOL WT : 176.26
------------------------------ 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) =  2.87
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  253.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0222  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.96  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  202.2
       log Kow used: 2.87 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.37 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.36E-006  atm-m3/mole  (9.48E-001 Pa-m3/mole)
   Group Method:   2.28E-006  atm-m3/mole  (2.31E-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:  2.546E-005 atm-m3/mole  (2.580E+000 Pa-m3/mole)
      VP:   0.0222 mm Hg (source: MPBPVP)
      WS:   202 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -3.417  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.287
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8532
   Biowin2 (Non-Linear Model)     :   0.9190
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5076  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.5079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0033
 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):  2.92 Pa (0.0219 mm Hg)
  Log Koa (Koawin est  ): 6.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  4.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.71E-005 
       Mackay model           :  8.22E-005 
       Octanol/air (Koa) model:  3.8E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6234 E-12 cm3/molecule-sec
      Half-Life =     0.847 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.168 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      5.96E-005 (Junge-Pankow, Mackay avg)
      3.8E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  503.5  L/kg (MCI method)
      Log Koc:  2.702       (MCI method)
      Koc    :  510.7  L/kg (Kow method)
      Log Koc:  2.708       (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 = 1.562 (BCF = 36.5 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.7316 days (HL = 0.1855 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.581 (BCF = 38.13)
   Log BAF Arnot-Gobas method (upper trophic) = 1.581 (BAF = 38.13)
       log Kow used: 2.87 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.28E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      342.3  hours   (14.26 days)
    Half-Life from Model Lake :       3845  hours   (160.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.85  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.716           20.3         1000       
   Water     18.9            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.527           8.1e+003     0          
     Persistence Time: 1.04e+003 hr