CAS Number: 77846-84-5
SMILES : O=C1C=C(C(O)(C=CC(=O)C)C(C)C1C)C
CHEM   : 
MOL FOR: C13 H18 O3 
MOL WT : 222.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  0.99
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  339.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-006  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.000226  (Modified Grain method)
    Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00142 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.533e+004
       log Kow used: 0.99 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1096.9 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.35E-012  atm-m3/mole  (1.36E-007 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:  3.243E-011 atm-m3/mole  (3.286E-006 Pa-m3/mole)
      VP:   1.7E-006 mm Hg (source: MPBPVP)
      WS:   1.53E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -10.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.248
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4715
   Biowin2 (Non-Linear Model)     :   0.0586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3292  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3990
   Biowin6 (MITI Non-Linear Model):   0.1277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7419
 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):  0.00143 Pa (1.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0021 
       Octanol/air (Koa) model:  0.0435 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0706 
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  0.777 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.5861 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 167.4261 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.799 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.767 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.373750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.610000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    20.021 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    17.083 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi):
      0.107 (Junge-Pankow, Mackay avg)
      0.777 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  28.34  L/kg (Kow method)
      Log Koc:  1.452       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1578 days (HL = 0.06953 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.217 (BCF = 1.65)
   Log BAF Arnot-Gobas method (upper trophic) = 0.217 (BAF = 1.65)
       log Kow used: 0.99 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.35E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.466E+008  hours   (2.694E+007 days)
    Half-Life from Model Lake : 7.054E+009  hours   (2.939E+008 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.73e-005       1.48         1000       
   Water     35              900          1000       
   Soil      64.9            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr