CAS Number: 113486-29-6
SMILES : CCCCCC(=O)C(C)C(=O)C
CHEM   : 3-methylnonane-2,4-dione
MOL FOR: C10 H18 O2 
MOL WT : 170.25
------------------------------ 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) =  2.43
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  230.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.117  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  15.6  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  511.4
       log Kow used: 2.43 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8979.2 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Diketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.37E-007  atm-m3/mole  (1.39E-002 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  5.125E-005 atm-m3/mole  (5.193E+000 Pa-m3/mole)
      VP:   0.117 mm Hg (source: MPBPVP)
      WS:   511 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -5.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.682
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7886
   Biowin2 (Non-Linear Model)     :   0.8218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0763  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8267  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.7219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5660
 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):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 7.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  1.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000943 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7948 E-12 cm3/molecule-sec
      Half-Life =     1.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.104 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      1.18E-005 (Junge-Pankow, Mackay avg)
      0.000943 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  18.05  L/kg (MCI method)
      Log Koc:  1.257       (MCI method)
      Koc    :  457.5  L/kg (Kow method)
      Log Koc:  2.660       (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 = 1.273 (BCF = 18.76 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9107 days (HL = 0.1228 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.241 (BCF = 17.44)
   Log BAF Arnot-Gobas method (upper trophic) = 1.241 (BAF = 17.44)
       log Kow used: 2.43 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5578  hours   (232.4 days)
    Half-Life from Model Lake : 6.095E+004  hours   (2540 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.92  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.28            26.2         1000       
   Water     32              360          1000       
   Soil      66.6            720          1000       
   Sediment  0.0829          3.24e+003    0          
     Persistence Time: 489 hr