CAS Number: 831-61-8
SMILES : O=C(OCC)c(cc(O)c(O)c1O)c1
CHEM   : Benzoic acid, 3,4,5-trihydroxy-, ethyl ester
MOL FOR: C9 H10 O5 
MOL WT : 198.18
------------------------------ 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) =  1.30
    Log Kow (Exper. database match) =  1.30
       Exper. Ref:  HANSCH,C ET AL. (1995)
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  351.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-007  (Modified Grain method)
    VP (Pa, 25 deg C) :  9.32E-005  (Modified Grain method)
    Subcooled liquid VP: 9.59E-006 mm Hg (25 deg C, Mod-Grain method)
                       : 0.00128 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.319e+004
       log Kow used: 1.30 (expkow database)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5806.9 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 :   5.19E-017  atm-m3/mole  (5.26E-012 Pa-m3/mole)
   Group Method:   4.55E-017  atm-m3/mole  (4.62E-012 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:  1.382E-011 atm-m3/mole  (1.400E-006 Pa-m3/mole)
      VP:   6.99E-007 mm Hg (source: MPBPVP)
      WS:   1.32E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (exp database)
  Log Kaw used:  -14.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.973
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1748
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9098  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7252
   Biowin6 (MITI Non-Linear Model):   0.8030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0057
 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):  0.00128 Pa (9.59E-006 mm Hg)
  Log Koa (Koawin est  ): 15.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  2.31E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0781 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7116 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.118 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  270.1  L/kg (MCI method)
      Log Koc:  2.432       (MCI method)
      Koc    :  120  L/kg (Kow method)
      Log Koc:  2.079       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.113E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.039  years  
  Kb Half-Life at pH 7:      10.392  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.525 (BCF = 3.348 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.4501 days (HL = 0.0003547 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.112 (BCF = 1.294)
   Log BAF Arnot-Gobas method (upper trophic) = 0.112 (BAF = 1.294)
       log Kow used: 1.30 (expkow database)
 
 Volatilization from Water:
    Henry LC:  4.55E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.811E+013  hours   (7.548E+011 days)
    Half-Life from Model Lake : 1.976E+014  hours   (8.234E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       8.87e-010       2.83         1000       
   Water     17.3            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.208           3.24e+003    0          
     Persistence Time: 769 hr