CAS Number: 53939-81-4
SMILES : CC(=O)CCC(=O)OCCc1ccccc1
CHEM   : 
MOL FOR: C13 H16 O3 
MOL WT : 220.27
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  2.00
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  313.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000309  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0412  (Modified Grain method)
    Subcooled liquid VP: 0.000935 mm Hg (25 deg C, Mod-Grain method)
                       : 0.125 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  677.9
       log Kow used: 2.00 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.53 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.68E-008  atm-m3/mole  (1.70E-003 Pa-m3/mole)
   Group Method:   6.14E-010  atm-m3/mole  (6.23E-005 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:  1.321E-007 atm-m3/mole  (1.339E-002 Pa-m3/mole)
      VP:   0.000309 mm Hg (source: MPBPVP)
      WS:   678 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.00  (KowWin est)
  Log Kaw used:  -6.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.163
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0065
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7773  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6524
   Biowin6 (MITI Non-Linear Model):   0.7739
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2337
 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):  0.125 Pa (0.000935 mm Hg)
  Log Koa (Koawin est  ): 8.163
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  3.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000868 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00285 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9248 E-12 cm3/molecule-sec
      Half-Life =     1.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00139 (Junge-Pankow, Mackay avg)
      0.00285 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  150.7  L/kg (MCI method)
      Log Koc:  2.178       (MCI method)
      Koc    :  145  L/kg (Kow method)
      Log Koc:  2.161       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  5.506E-002  L/mol-sec
  Kb Half-Life at pH 8:     145.708  days   
  Kb Half-Life at pH 7:       3.989  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.984 (BCF = 9.632 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.9690 days (HL = 0.01074 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.443 (BCF = 2.774)
   Log BAF Arnot-Gobas method (upper trophic) = 0.443 (BAF = 2.774)
       log Kow used: 2.00 (estimated)
 
 Volatilization from Water:
    Henry LC:  6.14E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.415E+006  hours   (5.897E+004 days)
    Half-Life from Model Lake : 1.544E+007  hours   (6.433E+005 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.15  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)
 
 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.011           25.9         1000       
   Water     18.4            360          1000       
   Soil      81.5            720          1000       
   Sediment  0.142           3.24e+003    0          
     Persistence Time: 754 hr