CAS Number: 14252-84-7
SMILES : O1C(=O)CCC1(CCC=CCC)C
CHEM   : 5-[(E)-hex-3-enyl]-5-methyloxolan-2-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) =  2.81
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  293.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00249  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.332  (Modified Grain method)
    Subcooled liquid VP: 0.00272 mm Hg (25 deg C, Mod-Grain method)
                       : 0.362 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  215.6
       log Kow used: 2.81 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.088 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   6.56E-004  atm-m3/mole  (6.65E+001 Pa-m3/mole)
   Group Method:   5.73E-005  atm-m3/mole  (5.81E+000 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:  2.770E-006 atm-m3/mole  (2.806E-001 Pa-m3/mole)
      VP:   0.00249 mm Hg (source: MPBPVP)
      WS:   216 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -1.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.382
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7595
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0228  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9294  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7822
   Biowin6 (MITI Non-Linear Model):   0.8772
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1123
 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):  0.363 Pa (0.00272 mm Hg)
  Log Koa (Koawin est  ): 4.382
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-006 
       Octanol/air (Koa) model:  5.92E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000299 
       Mackay model           :  0.000661 
       Octanol/air (Koa) model:  4.73E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.3627 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.9627 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.861 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.00048 (Junge-Pankow, Mackay avg)
      4.73E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  327.3  L/kg (MCI method)
      Log Koc:  2.515       (MCI method)
      Koc    :  259.3  L/kg (Kow method)
      Log Koc:  2.414       (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 = 1.518 (BCF = 32.98 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.2140 days (HL = 0.06109 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.252 (BCF = 17.87)
   Log BAF Arnot-Gobas method (upper trophic) = 1.252 (BAF = 17.87)
       log Kow used: 2.81 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.73E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      15.17  hours
    Half-Life from Model Lake :      278.7  hours   (11.61 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.17  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.17  percent
    Total to Air:                2.88  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.182           1.41         1000       
   Water     23.6            360          1000       
   Soil      75.9            720          1000       
   Sediment  0.33            3.24e+003    0          
     Persistence Time: 427 hr