CAS Number: 74338-72-0
SMILES : CC(C)C(=O)C(C)(C)CC=C(C)C
CHEM   : 2,4,4,7-tetramethyloct-6-en-3-one
MOL FOR: C12 H22 O1 
MOL WT : 182.31
------------------------------ 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) =  3.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  213.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.274  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  36.5  (Mean VP of Antoine & Grain methods)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  28.12
       log Kow used: 3.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  184.91 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.59E-004  atm-m3/mole  (6.68E+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:  2.337E-003 atm-m3/mole  (2.368E+002 Pa-m3/mole)
      VP:   0.274 mm Hg (source: MPBPVP)
      WS:   28.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -1.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.410
      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)    :   0.3625
   Biowin6 (MITI Non-Linear Model):   0.2631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5809
 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):  33.9 Pa (0.254 mm Hg)
  Log Koa (Koawin est  ): 5.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E-008 
       Octanol/air (Koa) model:  6.31E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.2E-006 
       Mackay model           :  7.09E-006 
       Octanol/air (Koa) model:  5.05E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3912 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.360 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):
      5.14E-006 (Junge-Pankow, Mackay avg)
      5.05E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  301.3  L/kg (MCI method)
      Log Koc:  2.479       (MCI method)
      Koc    :  1757  L/kg (Kow method)
      Log Koc:  3.245       (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 = 2.202 (BCF = 159.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.1000 days (HL = 1.259 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.487 (BCF = 307.2)
   Log BAF Arnot-Gobas method (upper trophic) = 2.488 (BAF = 307.4)
       log Kow used: 3.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000659 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.577  hours
    Half-Life from Model Lake :      141.3  hours   (5.889 days)
 
 Removal In Wastewater Treatment:
    Total removal:              38.48  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    21.01  percent
    Total to Air:               17.24  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0938          0.518        1000       
   Water     18.4            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.313           8.1e+003     0          
     Persistence Time: 525 hr