CAS Number: 143986-30-5
SMILES : C1C(C(C(C(O1)OC(=O)c2cc(c(cc2)O)O)O)O)O
CHEM   : 
MOL FOR: C12 H14 O8 
MOL WT : 286.24
------------------------------ 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) =  -2.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  480.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-012  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 8.19E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.09E-008 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   2.79E-023  atm-m3/mole  (2.83E-018 Pa-m3/mole)
   Group Method:   4.55E-029  atm-m3/mole  (4.62E-024 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:  3.992E-019 atm-m3/mole  (4.045E-014 Pa-m3/mole)
      VP:   1.06E-012 mm Hg (source: MPBPVP)
      WS:   1E+006 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.22  (KowWin est)
  Log Kaw used:  -20.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.723
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1459
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2908  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1217  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9118
   Biowin6 (MITI Non-Linear Model):   0.6614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0619
 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):  1.09E-008 Pa (8.19E-011 mm Hg)
  Log Koa (Koawin est  ): 18.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  275 
       Octanol/air (Koa) model:  1.3E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7300 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.551 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      1 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  0.1127  L/kg (Kow method)
      Log Koc:  -0.948      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  1.007E-001  L/mol-sec
  Kb Half-Life at pH 8:      79.686  days   
  Kb Half-Life at pH 7:       2.182  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -4.3506 days (HL = 4.461e-005 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
       log Kow used: -2.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.79E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.55E+019  hours   (1.479E+018 days)
    Half-Life from Model Lake : 3.873E+020  hours   (1.614E+019 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.33e-011       3.1          1000       
   Water     28.1            208          1000       
   Soil      71.8            416          1000       
   Sediment  0.0592          1.87e+003    0          
     Persistence Time: 414 hr