CAS Number: 41929-21-9
SMILES : CC1CC(OC(=O)C1C)C(C)(C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)O
CHEM   : 
MOL FOR: C28 H40 O7 
MOL WT : 488.63
------------------------------ 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) =  1.32
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  623.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  3.66E-016  (Modified Grain method)
    Subcooled liquid VP: 1.37E-015 mm Hg (25 deg C, Mod-Grain method)
                       : 1.82E-013 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  63.69
       log Kow used: 1.32 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  484.5 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Epoxides, mono
       Esters
       Vinyl/Allyl Ketones
       Vinyl/Allyl Alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.72E-018  atm-m3/mole  (4.78E-013 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:  2.776E-020 atm-m3/mole  (2.813E-015 Pa-m3/mole)
      VP:   2.75E-018 mm Hg (source: MPBPVP)
      WS:   63.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.32  (KowWin est)
  Log Kaw used:  -15.715  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.035
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0697
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9849  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5517
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4631
 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):  1.83E-013 Pa (1.37E-015 mm Hg)
  Log Koa (Koawin est  ): 17.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E+007 
       Octanol/air (Koa) model:  2.66E+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 = 121.4737 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.057 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  1451  L/kg (MCI method)
      Log Koc:  3.162       (MCI method)
      Koc    :  7.443  L/kg (Kow method)
      Log Koc:  0.872       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Ka (acid-catalyzed) at 25 deg C :  6.897E-003  L/mol-sec
  Ka Half-Life at pH 7:      31.846  years  
    (Total Ka applies to epoxide(s) only)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.535 (BCF = 3.429 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1254 days (HL = 0.07493 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.393 (BCF = 2.471)
   Log BAF Arnot-Gobas method (upper trophic) = 0.393 (BAF = 2.471)
       log Kow used: 1.32 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.72E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.742E+014  hours   (1.142E+013 days)
    Half-Life from Model Lake : 2.991E+015  hours   (1.246E+014 days)
 
 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.00669         1.94         1000       
   Water     5.54            4.32e+003    1000       
   Soil      93.8            8.64e+003    1000       
   Sediment  0.691           3.89e+004    0          
     Persistence Time: 6.09e+003 hr