CAS Number: 20493-56-5
SMILES : Cc1coc2c1C(=O)C(C(C2)(C)C=C)C(=C)C
CHEM   : (5R,6R)-6-ethenyl-3,6-dimethyl-5-prop-1-en-2-yl-5,7-dihydro-1-benzofu
         ran-4-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) =  5.06
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  312.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000242  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0323  (Modified Grain method)
    Subcooled liquid VP: 0.00101 mm Hg (25 deg C, Mod-Grain method)
                       : 0.135 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.441
       log Kow used: 5.06 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6192 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.50E-005  atm-m3/mole  (2.54E+000 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:  5.089E-005 atm-m3/mole  (5.157E+000 Pa-m3/mole)
      VP:   0.000242 mm Hg (source: MPBPVP)
      WS:   1.44 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.06  (KowWin est)
  Log Kaw used:  -2.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.051
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5701
   Biowin2 (Non-Linear Model)     :   0.2169
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2027  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2505
   Biowin6 (MITI Non-Linear Model):   0.0734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9663
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  2.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.0022 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.5012 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 =     1.375000 E-17 cm3/molecule-sec
      Half-Life =     0.833 Days (at 7E11 mol/cm3)
      Half-Life =     20.003 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00129 (Junge-Pankow, Mackay avg)
      0.0022 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  3899  L/kg (MCI method)
      Log Koc:  3.591       (MCI method)
      Koc    :  8309  L/kg (Kow method)
      Log Koc:  3.920       (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 = 2.422 (BCF = 264.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 0.4361 days (HL = 2.729 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.004 (BCF = 1008)
   Log BAF Arnot-Gobas method (upper trophic) = 3.022 (BAF = 1052)
       log Kow used: 5.06 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      37.09  hours   (1.545 days)
    Half-Life from Model Lake :      531.9  hours   (22.16 days)
 
 Removal In Wastewater Treatment:
    Total removal:              79.60  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.70  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0605          1.21         1000       
   Water     15.7            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  3.49            8.1e+003     0          
     Persistence Time: 1.06e+003 hr