CAS Num: 081786-73-4
SMILES : O=C(C(=C(C(C(C)(C)C)C)C)C)C
CHEM   : 3-Hepten-2-one, 3,4,5,6,6-pentamethyl-, (Z)-
MOL FOR: C12 H22 O1 
MOL WT : 182.31
------------------------------ 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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  207.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.354  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  47.2  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.27
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.387 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 :   4.15E-004  atm-m3/mole  (4.20E+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:  5.951E-003 atm-m3/mole  (6.030E+002 Pa-m3/mole)
      VP:   0.354 mm Hg (source: MPBPVP)
      WS:   14.3 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -1.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3073
   Biowin6 (MITI Non-Linear Model):   0.1871
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6129
 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):  43.6 Pa (0.327 mm Hg)
  Log Koa (Koawin est  ): 5.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.88E-008 
       Octanol/air (Koa) model:  2.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-006 
       Mackay model           :  5.5E-006 
       Octanol/air (Koa) model:  1.79E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4293 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   129.760315 E-17 cm3/molecule-sec
      Half-Life =     0.009 Days (at 7E11 mol/cm3)
      Half-Life =     12.718 Min
   Fraction sorbed to airborne particulates (phi):
      3.99E-006 (Junge-Pankow, Mackay avg)
      1.79E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  268.8  L/kg (MCI method)
      Log Koc:  2.429       (MCI method)
      Koc    :  2744  L/kg (Kow method)
      Log Koc:  3.438       (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 = 2.429 (BCF = 268.6 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.3281 days (HL = 2.128 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.758 (BCF = 572.3)
   Log BAF Arnot-Gobas method (upper trophic) = 2.759 (BAF = 574.3)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000415 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.283  hours
    Half-Life from Model Lake :        149  hours   (6.209 days)

 Removal In Wastewater Treatment:
    Total removal:              46.86  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    36.94  percent
    Total to Air:                9.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0294          0.195        1000       
   Water     17.6            900          1000       
   Soil      82.1            1.8e+003     1000       
   Sediment  0.269           8.1e+003     0          
     Persistence Time: 597 hr