CAS Number: 10547-84-9
SMILES : O=C1OC(CCCCC)C(C)=C1C
CHEM   : 3,4-dimethyl-5-pentylfuran-2(5H)-one
MOL FOR: C11 H18 O2 
MOL WT : 182.26
------------------------------ 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) =  2.96
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  296.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00192  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.256  (Modified Grain method)
    Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)
                       : 0.314 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  160.6
       log Kow used: 2.96 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Methacrylates
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.87E-004  atm-m3/mole  (4.94E+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:  2.867E-006 atm-m3/mole  (2.905E-001 Pa-m3/mole)
      VP:   0.00192 mm Hg (source: MPBPVP)
      WS:   161 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.96  (KowWin est)
  Log Kaw used:  -1.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.661
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2349  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7250
   Biowin6 (MITI Non-Linear Model):   0.7953
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5949
 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):  0.315 Pa (0.00236 mm Hg)
  Log Koa (Koawin est  ): 4.661
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.53E-006 
       Octanol/air (Koa) model:  1.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000344 
       Mackay model           :  0.000762 
       Octanol/air (Koa) model:  9E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.7707 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.744 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi):
      0.000553 (Junge-Pankow, Mackay avg)
      9E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  328.2  L/kg (MCI method)
      Log Koc:  2.516       (MCI method)
      Koc    :  313.9  L/kg (Kow method)
      Log Koc:  2.497       (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 = 1.617 (BCF = 41.42 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.9778 days (HL = 0.1052 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.469 (BCF = 29.43)
   Log BAF Arnot-Gobas method (upper trophic) = 1.469 (BAF = 29.43)
       log Kow used: 2.96 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000487 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.001  hours
    Half-Life from Model Lake :      145.9  hours   (6.081 days)
 
 Removal In Wastewater Treatment:
    Total removal:              21.87  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     4.72  percent
    Total to Air:               17.05  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.113           0.518        1000       
   Water     21.6            360          1000       
   Soil      78              720          1000       
   Sediment  0.302           3.24e+003    0          
     Persistence Time: 344 hr