CAS Number: 80722-28-7
SMILES : CC1C(=O)CC2(O1)C(=CC=CC2(C)C)C
CHEM   : 2,6,6,10-tetramethyl-1-oxaspiro[4.5]deca-7,9-dien-3-one
MOL FOR: C13 H18 O2 
MOL WT : 206.29
------------------------------ 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) =  3.03
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  286.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00233  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.311  (Modified Grain method)
    Subcooled liquid VP: 0.0069 mm Hg (25 deg C, Mod-Grain method)
                       : 0.92 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  106
       log Kow used: 3.03 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1372.1 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ethers
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.61E-006  atm-m3/mole  (7.71E-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:  5.966E-006 atm-m3/mole  (6.045E-001 Pa-m3/mole)
      VP:   0.00233 mm Hg (source: MPBPVP)
      WS:   106 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -3.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.537
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0591
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4053
   Biowin6 (MITI Non-Linear Model):   0.1631
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1009
 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):  0.92 Pa (0.0069 mm Hg)
  Log Koa (Koawin est  ): 6.537
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-006 
       Octanol/air (Koa) model:  8.45E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  6.76E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.2504 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000189 (Junge-Pankow, Mackay avg)
      6.76E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  155.1  L/kg (MCI method)
      Log Koc:  2.191       (MCI method)
      Koc    :  508.3  L/kg (Kow method)
      Log Koc:  2.706       (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 = 1.663 (BCF = 46.02 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.0970 days (HL = 1.25 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.62)
   Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.63)
       log Kow used: 3.03 (estimated)
 
 Volatilization from Water:
    Henry LC:  7.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        112  hours   (4.665 days)
    Half-Life from Model Lake :       1342  hours   (55.91 days)
 
 Removal In Wastewater Treatment:
    Total removal:               6.35  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.81  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0581          1.04         1000       
   Water     22.2            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.21            8.1e+003     0          
     Persistence Time: 921 hr