CAS Num: 000108-83-8
SMILES : O=C(CC(C)C)CC(C)C
CHEM   : 4-Heptanone, 2,6-dimethyl-
MOL FOR: C9 H18 O1 
MOL WT : 142.24
------------------------------ 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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  159.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -41.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  287  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -41.5 deg C
    BP  (exp database):  169.4 deg C
    VP  (exp database):  1.65E+00 mm Hg (2.20E+002 Pa) at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  528.8
       log Kow used: 2.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2640 mg/L (24 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.71E-004  atm-m3/mole  (2.75E+001 Pa-m3/mole)
   Group Method:   4.55E-004  atm-m3/mole  (4.62E+001 Pa-m3/mole)
   Exper Database: 1.17E-04  atm-m3/mole  (1.19E+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:  7.609E-004 atm-m3/mole  (7.710E+001 Pa-m3/mole)
      VP:   2.15 mm Hg (source: MPBPVP)
      WS:   529 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -2.320  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.880
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6867
   Biowin2 (Non-Linear Model)     :   0.6308
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8624  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.4975
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1538
 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):  220 Pa (1.65 mm Hg)
  Log Koa (Koawin est  ): 4.880
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-008 
       Octanol/air (Koa) model:  1.86E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-007 
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  1.49E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.5244 E-12 cm3/molecule-sec
      Half-Life =     0.610 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.324 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.92E-007 (Junge-Pankow, Mackay avg)
      1.49E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  67.13  L/kg (MCI method)
      Log Koc:  1.827       (MCI method)
      Koc    :  344.1  L/kg (Kow method)
      Log Koc:  2.537       (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 = 1.359 (BCF = 22.86 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6473 days (HL = 0.2252 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.427 (BCF = 26.73)
   Log BAF Arnot-Gobas method (upper trophic) = 1.427 (BAF = 26.73)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      7.185  hours
    Half-Life from Model Lake :      178.4  hours   (7.433 days)

 Removal In Wastewater Treatment:
    Total removal:               8.67  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.05  percent
    Total to Air:                5.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.63            9.33         1000       
   Water     28.2            360          1000       
   Soil      70              720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 348 hr