CAS Number: 68419-46-5
SMILES : CC(CC(=O)C=CC(C)C)C
CHEM   : 5-Octen-4-one, 2,7-dimethyl-
MOL FOR: C10 H18 O1 
MOL WT : 154.25
------------------------------ 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) =  3.13
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  186.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -30.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.966  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  129  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  154.5
       log Kow used: 3.13 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  86.986 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.69E-004  atm-m3/mole  (1.71E+001 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:  1.269E-003 atm-m3/mole  (1.286E+002 Pa-m3/mole)
      VP:   0.966 mm Hg (source: MPBPVP)
      WS:   155 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.291
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.5903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6030  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3331
   Biowin6 (MITI Non-Linear Model):   0.3253
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3269
 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):  118 Pa (0.883 mm Hg)
  Log Koa (Koawin est  ): 5.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-008 
       Octanol/air (Koa) model:  4.8E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.2E-007 
       Mackay model           :  2.04E-006 
       Octanol/air (Koa) model:  3.84E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.7967 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.6367 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.870 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      1.48E-006 (Junge-Pankow, Mackay avg)
      3.84E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  122.3  L/kg (MCI method)
      Log Koc:  2.088       (MCI method)
      Koc    :  711.2  L/kg (Kow method)
      Log Koc:  2.852       (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 = 1.732 (BCF = 53.92 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.3311 days (HL = 0.4666 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.913 (BCF = 81.83)
   Log BAF Arnot-Gobas method (upper trophic) = 1.913 (BAF = 81.83)
       log Kow used: 3.13 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.57  hours
    Half-Life from Model Lake :      164.9  hours   (6.871 days)
 
 Removal In Wastewater Treatment:
    Total removal:              13.91  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.55  percent
    Total to Air:                7.24  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.712           3.83         1000       
   Water     25.2            360          1000       
   Soil      73.9            720          1000       
   Sediment  0.169           3.24e+003    0          
     Persistence Time: 356 hr