CAS Number: 34531-26-5
SMILES : O=C(OCC(CCCC)CC)c(cc(O)c(O)c1O)c1
CHEM   : Benzoic acid, 3,4,5-trihydroxy-, 2-ethylhexyl ester
MOL FOR: C15 H22 O5 
MOL WT : 282.34
------------------------------ 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) =  4.17
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  414.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.02E-009  (Modified Grain method)
    VP (Pa, 25 deg C) :  6.69E-007  (Modified Grain method)
    Subcooled liquid VP: 1.7E-007 mm Hg (25 deg C, Mod-Grain method)
                       : 2.26E-005 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.11
       log Kow used: 4.17 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.3137 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.84E-016  atm-m3/mole  (2.88E-011 Pa-m3/mole)
   Group Method:   4.35E-016  atm-m3/mole  (4.41E-011 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:  1.158E-010 atm-m3/mole  (1.173E-005 Pa-m3/mole)
      VP:   5.02E-009 mm Hg (source: MPBPVP)
      WS:   16.1 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -13.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.105
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2432
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1829  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6223
   Biowin6 (MITI Non-Linear Model):   0.6487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5465
 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-005 Pa (1.7E-007 mm Hg)
  Log Koa (Koawin est  ): 18.105
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.132 
       Octanol/air (Koa) model:  3.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.827 
       Mackay model           :  0.914 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9564 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.284 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.87 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  9119  L/kg (MCI method)
      Log Koc:  3.960       (MCI method)
      Koc    :  4641  L/kg (Kow method)
      Log Koc:  3.667       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.152E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.906  years  
  Kb Half-Life at pH 7:      19.063  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.00):
   Log BCF from regression-based method = 2.421 (BCF = 263.4 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.5981 days (HL = 0.002523 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.099 (BCF = 12.55)
   Log BAF Arnot-Gobas method (upper trophic) = 1.099 (BAF = 12.55)
       log Kow used: 4.17 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.35E-016 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.262E+012  hours   (9.423E+010 days)
    Half-Life from Model Lake : 2.467E+013  hours   (1.028E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       5.25e-008       2.57         1000       
   Water     15.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  4.12            3.24e+003    0          
     Persistence Time: 814 hr