CAS Number: 134359-15-2
SMILES : CC(=CCCC1(CCC(=O)O1)C)C
CHEM   : 5-methyl-5-(4-methylpent-3-enyl)oxolan-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) =  2.86
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  289.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00338  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.451  (Modified Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  193.1
       log Kow used: 2.86 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.11 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   7.74E-004  atm-m3/mole  (7.85E+001 Pa-m3/mole)
   Group Method:   4.99E-005  atm-m3/mole  (5.06E+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:  4.198E-006 atm-m3/mole  (4.253E-001 Pa-m3/mole)
      VP:   0.00338 mm Hg (source: MPBPVP)
      WS:   193 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -1.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.360
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6510
   Biowin2 (Non-Linear Model)     :   0.9414
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7245  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6603  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7270
   Biowin6 (MITI Non-Linear Model):   0.8217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1734
 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):  0.451 Pa (0.00338 mm Hg)
  Log Koa (Koawin est  ): 4.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.66E-006 
       Octanol/air (Koa) model:  5.62E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00024 
       Mackay model           :  0.000532 
       Octanol/air (Koa) model:  4.5E-007 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0334 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.000386 (Junge-Pankow, Mackay avg)
      4.5E-007 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  275.3  L/kg (MCI method)
      Log Koc:  2.440       (MCI method)
      Koc    :  276.3  L/kg (Kow method)
      Log Koc:  2.441       (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 = 1.555 (BCF = 35.92 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1088 days (HL = 0.07784 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.16)
   Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.16)
       log Kow used: 2.86 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.99E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      17.22  hours
    Half-Life from Model Lake :        301  hours   (12.54 days)
 
 Removal In Wastewater Treatment:
    Total removal:               7.12  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.47  percent
    Total to Air:                2.53  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0358          0.521        1000       
   Water     18.3            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  0.286           8.1e+003     0          
     Persistence Time: 895 hr