CAS Num: 007774-47-2
SMILES : O=C(OC(C1)(CCCC)CCCC)C1
CHEM   : 2(3H)-Furanone, 5,5-dibutyldihydro-
MOL FOR: C12 H22 O2 
MOL WT : 198.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  303.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000934  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.124  (Modified Grain method)
    Subcooled liquid VP: 0.00158 mm Hg (25 deg C, Mod-Grain method)
                       : 0.211 Pa (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  44.73
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.438 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   9.90E-004  atm-m3/mole  (1.00E+002 Pa-m3/mole)
   Group Method:   3.08E-004  atm-m3/mole  (3.12E+001 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  5.449E-006 atm-m3/mole  (5.521E-001 Pa-m3/mole)
      VP:   0.000934 mm Hg (source: MPBPVP)
      WS:   44.7 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  -1.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.903
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8602
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2857  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1753  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8703
   Biowin6 (MITI Non-Linear Model):   0.9390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2050
 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):  0.211 Pa (0.00158 mm Hg)
  Log Koa (Koawin est  ): 4.903
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-005 
       Octanol/air (Koa) model:  1.96E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000514 
       Mackay model           :  0.00114 
       Octanol/air (Koa) model:  1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.4167 E-12 cm3/molecule-sec
      Half-Life =     1.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.000826 (Junge-Pankow, Mackay avg)
      1.57E-006 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  641.5  L/kg (MCI method)
      Log Koc:  2.807       (MCI method)
      Koc    :  632.4  L/kg (Kow method)
      Log Koc:  2.801       (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 = 1.984 (BCF = 96.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1291 days (HL = 0.07428 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.465 (BCF = 29.18)
   Log BAF Arnot-Gobas method (upper trophic) = 1.465 (BAF = 29.18)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.000308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.114  hours
    Half-Life from Model Lake :        163  hours   (6.79 days)

 Removal In Wastewater Treatment:
    Total removal:              23.46  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    12.33  percent
    Total to Air:               10.96  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.62            27.3         1000       
   Water     22.6            208          1000       
   Soil      72.4            416          1000       
   Sediment  0.395           1.87e+003    0          
     Persistence Time: 262 hr