CAS Number: 28446-08-4
SMILES : COc1c(c(c2C=CC(=O)Oc2c1)OC3C(C(C(C(O3)CO)O)O)O)OC
CHEM   : 
MOL FOR: C17 H20 O10 
MOL WT : 384.34
------------------------------ 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) =  -1.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  596.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.41E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.54E-015  (Modified Grain method)
    Subcooled liquid VP: 1.18E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 1.57E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  8.015e+004
       log Kow used: -1.55 (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
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.19E-021  atm-m3/mole  (5.26E-016 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:  2.152E-022 atm-m3/mole  (2.180E-017 Pa-m3/mole)
      VP:   3.41E-017 mm Hg (source: MPBPVP)
      WS:   8.02E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.55  (KowWin est)
  Log Kaw used:  -18.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.123
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4220
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9469  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2616  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.2772
   Biowin6 (MITI Non-Linear Model):   0.8522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.6374
 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):  1.57E-012 Pa (1.18E-014 mm Hg)
  Log Koa (Koawin est  ): 17.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E+006 
       Octanol/air (Koa) model:  3.26E+004 
   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 = 273.8866 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.118 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  14.6  L/kg (MCI method)
      Log Koc:  1.164       (MCI method)
      Koc    :  0.1587  L/kg (Kow method)
      Log Koc:  -0.799      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
    Rate constants can NOT be estimated for this structure!
 
 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) = -3.1250 days (HL = 0.0007499 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8936)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8936)
       log Kow used: -1.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.19E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.212E+017  hours   (9.215E+015 days)
    Half-Life from Model Lake : 2.413E+018  hours   (1.005E+017 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       1.43e-005       0.875        1000       
   Water     28.4            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.0695          3.24e+003    0          
     Persistence Time: 658 hr