CAS Number: 37936-58-6
SMILES : CC1=CCC2C(C3C1CCC3=C)OC(=O)C2=C
CHEM   : (3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro
         -3aH-azuleno[5,4-d]furan-2-one
MOL FOR: C15 H18 O2 
MOL WT : 230.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.23
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  346.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-005  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.00389  (Modified Grain method)
    Subcooled liquid VP: 0.000157 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0209 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  52.68
       log Kow used: 3.23 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2042 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Acrylates
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.93E-004  atm-m3/mole  (1.95E+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:  1.674E-007 atm-m3/mole  (1.696E-002 Pa-m3/mole)
      VP:   2.91E-005 mm Hg (source: MPBPVP)
      WS:   52.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -2.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.333
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8121
   Biowin2 (Non-Linear Model)     :   0.9785
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8304  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5110
   Biowin6 (MITI Non-Linear Model):   0.2103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3585
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0209 Pa (0.000157 mm Hg)
  Log Koa (Koawin est  ): 5.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  5.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00515 
       Mackay model           :  0.0113 
       Octanol/air (Koa) model:  4.23E-006 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.8551 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.765 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    45.337502 E-17 cm3/molecule-sec
      Half-Life =     0.025 Days (at 7E11 mol/cm3)
      Half-Life =     36.399 Min
   Fraction sorbed to airborne particulates (phi):
      0.00824 (Junge-Pankow, Mackay avg)
      4.23E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3321  L/kg (MCI method)
      Log Koc:  3.521       (MCI method)
      Koc    :  442.7  L/kg (Kow method)
      Log Koc:  2.646       (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 = 1.799 (BCF = 63.01 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1687 days (HL = 0.6781 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.042 (BCF = 110)
   Log BAF Arnot-Gobas method (upper trophic) = 2.042 (BAF = 110)
       log Kow used: 3.23 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000193 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.152  hours
    Half-Life from Model Lake :      194.4  hours   (8.099 days)
 
 Removal In Wastewater Treatment:
    Total removal:              15.81  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     7.70  percent
    Total to Air:                7.97  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0615          0.434        1000       
   Water     19.1            360          1000       
   Soil      78.9            720          1000       
   Sediment  2               3.24e+003    0          
     Persistence Time: 433 hr