CAS Number: 113889-23-9
SMILES : CCCC(=O)OC1C=CC2C1C3CCC2C3
CHEM   : butanoic acid, 3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indenyl ester
MOL FOR: C14 H20 O2 
MOL WT : 220.31
------------------------------ 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) =  3.83
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  283.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00242  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.323  (Modified Grain method)
    Subcooled liquid VP: 0.00465 mm Hg (25 deg C, Mod-Grain method)
                       : 0.62 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  18.41
       log Kow used: 3.83 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5608 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Vinyl/Allyl Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.98E-004  atm-m3/mole  (3.02E+001 Pa-m3/mole)
   Group Method:   Incomplete
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  3.811E-005 atm-m3/mole  (3.861E+000 Pa-m3/mole)
      VP:   0.00242 mm Hg (source: MPBPVP)
      WS:   18.4 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -1.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.744
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8168
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7588  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6335
   Biowin6 (MITI Non-Linear Model):   0.4036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6705
 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):  0.62 Pa (0.00465 mm Hg)
  Log Koa (Koawin est  ): 5.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.84E-006 
       Octanol/air (Koa) model:  1.36E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000175 
       Mackay model           :  0.000387 
       Octanol/air (Koa) model:  1.09E-005 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.5414 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.873 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.000281 (Junge-Pankow, Mackay avg)
      1.09E-005 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  2316  L/kg (MCI method)
      Log Koc:  3.365       (MCI method)
      Koc    :  950.6  L/kg (Kow method)
      Log Koc:  2.978       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.455E-003  L/mol-sec
  Kb Half-Life at pH 8:      15.097  years  
  Kb Half-Life at pH 7:     150.970  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.194 (BCF = 156.1 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.1951 days (HL = 0.6382 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.291 (BCF = 195.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.291 (BAF = 195.5)
       log Kow used: 3.83 (estimated)
 
 Volatilization from Water:
    Henry LC:  0.000298 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.431  hours
    Half-Life from Model Lake :      172.8  hours   (7.2 days)
 
 Removal In Wastewater Treatment:
    Total removal:              31.25  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    21.56  percent
    Total to Air:                9.45  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.152           1.01         1000       
   Water     18.5            360          1000       
   Soil      80              720          1000       
   Sediment  1.38            3.24e+003    0          
     Persistence Time: 421 hr