CAS Number: 3854-96-4
SMILES : CC1=C(C(=O)C(C(=C1C)C)(C)C)C
CHEM   : 
MOL FOR: C12 H18 O1 
MOL WT : 178.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  4.04
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  254.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.017  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.27  (Modified Grain method)
    Subcooled liquid VP: 0.0342 mm Hg (25 deg C, Mod-Grain method)
                       : 4.56 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  19.72
       log Kow used: 4.04 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.388 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.83E-004  atm-m3/mole  (1.85E+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:  2.022E-004 atm-m3/mole  (2.049E+001 Pa-m3/mole)
      VP:   0.017 mm Hg (source: MPBPVP)
      WS:   19.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.04  (KowWin est)
  Log Kaw used:  -2.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.166
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4856
   Biowin2 (Non-Linear Model)     :   0.1546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5706  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4149  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3696
   Biowin6 (MITI Non-Linear Model):   0.2189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3675
 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):  4.56 Pa (0.0342 mm Hg)
  Log Koa (Koawin est  ): 6.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-007 
       Octanol/air (Koa) model:  3.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.38E-005 
       Mackay model           :  5.26E-005 
       Octanol/air (Koa) model:  2.88E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 316.6048 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.324 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1445.900635 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.141 Min
   Fraction sorbed to airborne particulates (phi):
      3.82E-005 (Junge-Pankow, Mackay avg)
      2.88E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  311.2  L/kg (MCI method)
      Log Koc:  2.493       (MCI method)
      Koc    :  2266  L/kg (Kow method)
      Log Koc:  3.355       (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 v3.01):
   Log BCF from regression-based method = 2.336 (BCF = 216.7 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.2410 days (HL = 1.742 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.652 (BCF = 448.8)
   Log BAF Arnot-Gobas method (upper trophic) = 2.653 (BAF = 449.6)
       log Kow used: 4.04 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000183 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.634  hours
    Half-Life from Model Lake :      173.4  hours   (7.226 days)
 
 Removal In Wastewater Treatment:
    Total removal:              36.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.63  percent
    Total to Air:                5.57  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00186         0.0186       1000       
   Water     16.2            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.284           8.1e+003     0          
     Persistence Time: 768 hr