CAS Number: 50722-38-8
SMILES : O=C4C(=CC3OC2C1(OC1)C(CC2OC(=O)C)(C3(CO)C4O)C)C
CHEM   : 
MOL FOR: C17 H22 O7 
MOL WT : 338.36
------------------------------ 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) =  -0.55
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  453.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-011  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.34E-009  (Modified Grain method)
    Subcooled liquid VP: 1.78E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 2.37E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  2.152e+004
       log Kow used: -0.55 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15261 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Epoxides, mono
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       a-,b-Ketone alcohol
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.31E-015  atm-m3/mole  (1.32E-010 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:  6.724E-016 atm-m3/mole  (6.813E-011 Pa-m3/mole)
      VP:   3.25E-011 mm Hg (source: MPBPVP)
      WS:   2.15E+004 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.55  (KowWin est)
  Log Kaw used:  -13.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.721
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1616
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.3454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8411
   Biowin6 (MITI Non-Linear Model):   0.3775
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0041
 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):  2.37E-007 Pa (1.78E-009 mm Hg)
  Log Koa (Koawin est  ): 12.721
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  12.6 
       Octanol/air (Koa) model:  1.29 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.99 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.5896 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.913 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.998 (Junge-Pankow, Mackay avg)
      0.99 (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    :  0.5582  L/kg (Kow method)
      Log Koc:  -0.253      (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
  Total Ka (acid-catalyzed) at 25 deg C :  1.411E-003  L/mol-sec
  Ka Half-Life at pH 7:     155.680  years  
    (Total Ka applies to epoxide(s) only)
 
 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) = -2.6155 days (HL = 0.002424 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8984)
   Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8984)
       log Kow used: -0.55 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.31E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.221E+011  hours   (3.425E+010 days)
    Half-Life from Model Lake : 8.969E+012  hours   (3.737E+011 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.95e-006       1.22         1000       
   Water     37              1.44e+003    1000       
   Soil      62.9            2.88e+003    1000       
   Sediment  0.0896          1.3e+004     0          
     Persistence Time: 1.43e+003 hr