CAS Num: 000110-12-3
SMILES : O=C(CCC(C)C)C
CHEM   : 2-Hexanone, 5-methyl-
MOL FOR: C7 H14 O1 
MOL WT : 114.19
------------------------------ 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) =  1.66
    Log Kow (Exper. database match) =  1.88
       Exper. Ref:  TANII,H & HASHIMOTO,K (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  127.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -54.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  892  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74 deg C
    BP  (exp database):  144 deg C
    VP  (exp database):  5.77E+00 mm Hg (7.69E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2611
       log Kow used: 1.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5400 mg/L (25 deg C)
        Exper. Ref:  AMOORE,JE & HAUTALA,E (1983)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6268.1 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.54E-004  atm-m3/mole  (1.56E+001 Pa-m3/mole)
   Group Method:   1.90E-004  atm-m3/mole  (1.92E+001 Pa-m3/mole)
   Exper Database: 1.60E-04  atm-m3/mole  (1.62E+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:  3.850E-004 atm-m3/mole  (3.901E+001 Pa-m3/mole)
      VP:   6.69 mm Hg (source: MPBPVP)
      WS:   2.61E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.88  (exp database)
  Log Kaw used:  -2.184  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7000
   Biowin2 (Non-Linear Model)     :   0.7179
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9243  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5396
   Biowin6 (MITI Non-Linear Model):   0.7068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0916
 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):  769 Pa (5.77 mm Hg)
  Log Koa (Koawin est  ): 4.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.9E-009 
       Octanol/air (Koa) model:  2.84E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-007 
       Mackay model           :  3.12E-007 
       Octanol/air (Koa) model:  2.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1648 E-12 cm3/molecule-sec
      Half-Life =     1.310 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.720 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.26E-007 (Junge-Pankow, Mackay avg)
      2.28E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  22.96  L/kg (MCI method)
      Log Koc:  1.361       (MCI method)
      Koc    :  144.7  L/kg (Kow method)
      Log Koc:  2.161       (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 = 0.907 (BCF = 8.08 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.8397 days (HL = 0.1446 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.852 (BCF = 7.115)
   Log BAF Arnot-Gobas method (upper trophic) = 0.852 (BAF = 7.115)
       log Kow used: 1.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00016 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.001  hours
    Half-Life from Model Lake :      144.2  hours   (6.006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.32  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                7.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.39            24.9         1000       
   Water     35.9            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 274 hr