CAS Number: 19041-15-7
SMILES : CC1CCC(=O)O1
CHEM   : (5S)-5-methyloxolan-2-one
MOL FOR: C5 H8 O2 
MOL WT : 100.12
------------------------------ 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) =  0.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  191.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  5.02E-008  (Modified Grain method)
    MP  (exp database):  242.15 deg C
    BP  (exp database):  480.65 deg C
    VP  (exp database):  3.86E-01 mm Hg (5.15E+001 Pa) at 25 deg C
    Subcooled liquid VP: 54.2 mm Hg (25 deg C, exp database VP )
                       : 7.23E+003 Pa  (25 deg C, exp database VP )
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.381e+004
       log Kow used: 0.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20607 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.36E-004  atm-m3/mole  (1.38E+001 Pa-m3/mole)
   Group Method:   4.25E-005  atm-m3/mole  (4.31E+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:  5.280E-016 atm-m3/mole  (5.350E-011 Pa-m3/mole)
      VP:   3.76E-010 mm Hg (source: MPBPVP)
      WS:   9.38E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.11  (KowWin est)
  Log Kaw used:  -2.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.365
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8741
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8103
   Biowin6 (MITI Non-Linear Model):   0.9202
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7278
 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):  7.23E+003 Pa (54.2 mm Hg)
  Log Koa (Koawin est  ): 2.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.15E-010 
       Octanol/air (Koa) model:  5.69E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-008 
       Mackay model           :  3.32E-008 
       Octanol/air (Koa) model:  4.55E-009 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7430 E-12 cm3/molecule-sec
      Half-Life =     2.858 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.291 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      2.41E-008 (Junge-Pankow, Mackay avg)
      4.55E-009 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10.39  L/kg (MCI method)
      Log Koc:  1.017       (MCI method)
      Koc    :  8.324  L/kg (Kow method)
      Log Koc:  0.920       (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.0698 days (HL = 0.008515 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9278)
   Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9278)
       log Kow used: 0.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.81  hours
    Half-Life from Model Lake :      245.4  hours   (10.23 days)
 
 Removal In Wastewater Treatment:
    Total removal:               4.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:                2.25  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.08            68.6         1000       
   Water     31              360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0704          3.24e+003    0          
     Persistence Time: 508 hr