CAS Number: 18261-92-2
SMILES : O=C(CC)CCCCCCCCCCCCCCC
CHEM   : 3-OCTADECANONE
MOL FOR: C18 H36 O1 
MOL WT : 268.49
------------------------------ 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) =  7.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  333.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000375  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.05  (Modified Grain method)
    MP  (exp database):  51 deg C
    Subcooled liquid VP: 0.00065 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0866 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01514
       log Kow used: 7.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010889 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.47E-003  atm-m3/mole  (3.52E+002 Pa-m3/mole)
   Group Method:   7.05E-003  atm-m3/mole  (7.15E+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:  8.750E-003 atm-m3/mole  (8.866E+002 Pa-m3/mole)
      VP:   0.000375 mm Hg (source: MPBPVP)
      WS:   0.0151 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -0.848  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.978
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.6426
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8817  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7072  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7732
   Biowin6 (MITI Non-Linear Model):   0.8899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3572
 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):  0.0867 Pa (0.00065 mm Hg)
  Log Koa (Koawin est  ): 7.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-005 
       Octanol/air (Koa) model:  2.33E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00125 
       Mackay model           :  0.00276 
       Octanol/air (Koa) model:  0.00186 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4325 E-12 cm3/molecule-sec
      Half-Life =     0.456 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.478 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00201 (Junge-Pankow, Mackay avg)
      0.00186 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2.104E+004  L/kg (MCI method)
      Log Koc:  4.323       (MCI method)
      Koc    :  1.16E+005  L/kg (Kow method)
      Log Koc:  5.065       (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 = 3.463 (BCF = 2904 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.6733 days (HL = 4.713 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.692 (BCF = 492)
   Log BAF Arnot-Gobas method (upper trophic) = 3.748 (BAF = 5597)
       log Kow used: 7.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.00705 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.808  hours
    Half-Life from Model Lake :      157.1  hours   (6.547 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.79  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.43            11           1000       
   Water     17.3            360          1000       
   Soil      74.9            720          1000       
   Sediment  6.37            3.24e+003    0          
     Persistence Time: 436 hr