CAS Number: 18787-64-9
SMILES : O=C(CCCCCCCCCCCCC)CC
CHEM   : 3-Hexadecanone
MOL FOR: C16 H32 O1 
MOL WT : 240.43
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  6.15
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  306.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00175  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.234  (Modified Grain method)
    MP  (exp database):  43 deg C
    Subcooled liquid VP: 0.00255 mm Hg (25 deg C, Mod-Grain method)
                       : 0.34 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.1497
       log Kow used: 6.15 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11563 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.97E-003  atm-m3/mole  (2.00E+002 Pa-m3/mole)
   Group Method:   3.54E-003  atm-m3/mole  (3.58E+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:  3.698E-003 atm-m3/mole  (3.747E+002 Pa-m3/mole)
      VP:   0.00175 mm Hg (source: MPBPVP)
      WS:   0.15 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -1.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.244
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7483
   Biowin2 (Non-Linear Model)     :   0.7281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9437  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7578
   Biowin6 (MITI Non-Linear Model):   0.8850
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3052
 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):  0.34 Pa (0.00255 mm Hg)
  Log Koa (Koawin est  ): 7.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-006 
       Octanol/air (Koa) model:  4.31E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000319 
       Mackay model           :  0.000705 
       Octanol/air (Koa) model:  0.000344 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6065 E-12 cm3/molecule-sec
      Half-Life =     0.519 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000512 (Junge-Pankow, Mackay avg)
      0.000344 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  6335  L/kg (MCI method)
      Log Koc:  3.802       (MCI method)
      Koc    :  3.33E+004  L/kg (Kow method)
      Log Koc:  4.522       (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 = 2.350 (BCF = 223.9 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3950 days (HL = 2.483 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.895 (BCF = 785.9)
   Log BAF Arnot-Gobas method (upper trophic) = 3.049 (BAF = 1119)
       log Kow used: 6.15 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.839  hours
    Half-Life from Model Lake :      150.1  hours   (6.253 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    90.45  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            12.5         1000       
   Water     16.3            360          1000       
   Soil      78.8            720          1000       
   Sediment  2.93            3.24e+003    0          
     Persistence Time: 399 hr