CAS Num: 023267-57-4
SMILES : O=C(C=CC(O1)(C1(CCC2)C)C2(C)C)C
CHEM   : 3-Buten-2-one, 4-(2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl)-
MOL FOR: C13 H20 O2 
MOL WT : 208.30
------------------------------ 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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  262.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0105  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.4  (Modified Grain method)
    Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)
                       : 3.17 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  123.6
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.68 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.70E-008  atm-m3/mole  (2.73E-003 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:  2.328E-005 atm-m3/mole  (2.359E+000 Pa-m3/mole)
      VP:   0.0105 mm Hg (source: MPBPVP)
      WS:   124 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -5.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.887
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2439
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.0549  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4877
   Biowin6 (MITI Non-Linear Model):   0.3273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6411
 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):  3.17 Pa (0.0238 mm Hg)
  Log Koa (Koawin est  ): 8.887
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.45E-007 
       Octanol/air (Koa) model:  0.000189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.41E-005 
       Mackay model           :  7.56E-005 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5195 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.3595 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.193 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.964 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.236250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.472500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.851 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.425 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      5.49E-005 (Junge-Pankow, Mackay avg)
      0.0149 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  144.6  L/kg (MCI method)
      Log Koc:  2.160       (MCI method)
      Koc    :  447.5  L/kg (Kow method)
      Log Koc:  2.651       (Kow method)

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.006E+010  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.357E+009  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.001  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.003  seconds  [trans-isomer]
    (Total Ka applies to epoxide(s) only)

 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 1.603 (BCF = 40.13 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1533 days (HL = 0.7026 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.841 (BCF = 69.36)
   Log BAF Arnot-Gobas method (upper trophic) = 1.841 (BAF = 69.36)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.13E+004  hours   (1304 days)
    Half-Life from Model Lake : 3.416E+005  hours   (1.423E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0741          4.23         1000       
   Water     17.3            1.44e+003    1000       
   Soil      82.5            2.88e+003    1000       
   Sediment  0.162           1.3e+004     0          
     Persistence Time: 1.71e+003 hr