CAS Number: 80489-64-1
SMILES : CC1(Cc2c(c(c3c(c2)cc(cc3O)OC)O)C(=O)OC1)O
CHEM   : 
MOL FOR: C16 H16 O6 
MOL WT : 304.30
------------------------------ 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) =  2.16
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  509.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.28E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.1E-010  (Modified Grain method)
    Subcooled liquid VP: 9.3E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 1.24E-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):  2023
       log Kow used: 2.16 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1418.2 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 :   8.57E-017  atm-m3/mole  (8.68E-012 Pa-m3/mole)
   Group Method:   4.88E-020  atm-m3/mole  (4.95E-015 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:  1.639E-016 atm-m3/mole  (1.661E-011 Pa-m3/mole)
      VP:   8.28E-013 mm Hg (source: MPBPVP)
      WS:   2.02E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -14.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.615
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0111
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5722  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5314
   Biowin6 (MITI Non-Linear Model):   0.3536
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3259
 Ready Biodegradability Prediction:   NO
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.24E-008 Pa (9.3E-011 mm Hg)
  Log Koa (Koawin est  ): 16.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  1.01E+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 = 210.9943 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 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    :  311  L/kg (MCI method)
      Log Koc:  2.493       (MCI method)
      Koc    :  107.8  L/kg (Kow method)
      Log Koc:  2.032       (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 = 1.095 (BCF = 12.44 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -3.0071 days (HL = 0.0009838 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.467 (BCF = 2.932)
   Log BAF Arnot-Gobas method (upper trophic) = 0.467 (BAF = 2.932)
       log Kow used: 2.16 (estimated)
 
 Volatilization from Water:
    Henry LC:  8.57E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.192E+013  hours   (4.966E+011 days)
    Half-Life from Model Lake :   1.3E+014  hours   (5.417E+012 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       9.09e-006       1.22         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr