CAS Num: 000110-93-0
SMILES : O=C(CCC=C(C)C)C
CHEM   : 5-Hepten-2-one, 6-methyl-
MOL FOR: C8 H14 O1 
MOL WT : 126.20
------------------------------ 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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  164.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  238  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -67.1 deg C
    BP  (exp database):  173.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1651
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4364.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.12E-004  atm-m3/mole  (2.15E+001 Pa-m3/mole)
   Group Method:   5.11E-005  atm-m3/mole  (5.18E+000 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:  1.790E-004 atm-m3/mole  (1.814E+001 Pa-m3/mole)
      VP:   1.78 mm Hg (source: MPBPVP)
      WS:   1.65E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -2.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.6596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1839
 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):  217 Pa (1.63 mm Hg)
  Log Koa (Koawin est  ): 4.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  3.25E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  2.6E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7782 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.399 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      8.01E-007 (Junge-Pankow, Mackay avg)
      2.6E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  41.84  L/kg (MCI method)
      Log Koc:  1.622       (MCI method)
      Koc    :  182  L/kg (Kow method)
      Log Koc:  2.260       (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 = 1.027 (BCF = 10.65 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5246 days (HL = 0.2988 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.055 (BCF = 11.34)
   Log BAF Arnot-Gobas method (upper trophic) = 1.055 (BAF = 11.34)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.02  hours
    Half-Life from Model Lake :      247.1  hours   (10.3 days)

 Removal In Wastewater Treatment:
    Total removal:               4.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                2.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0843          0.493        1000       
   Water     31.4            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 361 hr