CAS Number: 54657-08-8
SMILES : CCC(C)OC(=O)C
CHEM   : 
MOL FOR: C6 H12 O2 
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
 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 v1.68 estimate) =  1.77
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  111.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  22.3  (Mean VP of Antoine & Grain methods)
    VP (Pa, 25 deg C) :  2.97E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -98.9 deg C
    BP  (exp database):  112 deg C
    VP  (exp database):  1.70E+01 mm Hg (2.27E+003 Pa) at 20 deg C
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  3520
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  6200 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7255.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.10E-004  atm-m3/mole  (4.16E+001 Pa-m3/mole)
   Group Method:   5.23E-004  atm-m3/mole  (5.30E+001 Pa-m3/mole)
   Exper Database: 4.19E-04  atm-m3/mole  (4.25E+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:  9.683E-004 atm-m3/mole  (9.811E+001 Pa-m3/mole)
      VP:   22.3 mm Hg (source: MPBPVP)
      WS:   3.52E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -1.766  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.486
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8664
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7103
   Biowin6 (MITI Non-Linear Model):   0.8815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6294
 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):  2.27E+003 Pa (17 mm Hg)
  Log Koa (Koawin est  ): 3.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-009 
       Octanol/air (Koa) model:  7.52E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-008 
       Mackay model           :  1.06E-007 
       Octanol/air (Koa) model:  6.01E-008 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.3435 E-12 cm3/molecule-sec
      Half-Life =     2.002 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      7.68E-008 (Junge-Pankow, Mackay avg)
      6.01E-008 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  16.32  L/kg (MCI method)
      Log Koc:  1.213       (MCI method)
      Koc    :  64.7  L/kg (Kow method)
      Log Koc:  1.811       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.802 (BCF = 6.337 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.4986 days (HL = 0.03173 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.537 (BCF = 3.443)
   Log BAF Arnot-Gobas method (upper trophic) = 0.537 (BAF = 3.443)
       log Kow used: 1.72 (expkow database)
 
 Volatilization from Water:
    Henry LC:  0.000419 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      2.606  hours
    Half-Life from Model Lake :      118.8  hours   (4.95 days)
 
 Removal In Wastewater Treatment:
    Total removal:              17.58  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.71  percent
    Total to Air:               15.79  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.9            46.7         1000       
   Water     41.8            360          1000       
   Soil      44.2            720          1000       
   Sediment  0.105           3.24e+003    0          
     Persistence Time: 196 hr