CAS Number: 154971-11-6
SMILES : CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC
         7C(C(C(C(O7)CO)O)O)O)C(C)(CC=CC(C)(C)O)O)C)O)O)O)O)O
CHEM   : 
MOL FOR: C47 H78 O18 
MOL WT : 931.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Water Solubility (mg/L):   ------
 Physical Property Inputs:
    Vapor Pressure (mm Hg) :   ------
    Melting Point (deg C)  :   ------
 
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.68 estimate) =  -1.88
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1121.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.1E-037  (Modified Grain method)
    VP (Pa, 25 deg C) :  4.13E-035  (Modified Grain method)
    Subcooled liquid VP: 1.59E-033 mm Hg (25 deg C, Mod-Grain method)
                       : 2.12E-031 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  38.74
       log Kow used: -1.88 (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:
       Vinyl/Allyl Alcohols
       Ketone alcohols
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.70E-033  atm-m3/mole  (1.72E-028 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:  3.163E-032 atm-m3/mole  (3.204E-027 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   38.7 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.88  (KowWin est)
  Log Kaw used:  -31.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  29.278
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4481
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2340  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6681  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4827
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8260
 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):  2.12E-031 Pa (1.59E-033 mm Hg)
  Log Koa (Koawin est  ): 29.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+025 
       Octanol/air (Koa) model:  4.66E+016 
   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 = 286.4886 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 294.0887 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.881 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   26.186 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   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    :  2.092E+007  L/kg (MCI method)
      Log Koc:  7.321       (MCI method)
      Koc    :  0.0518  L/kg (Kow method)
      Log Koc:  -1.286      (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) = -2.9690 days (HL = 0.001074 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
   Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
       log Kow used: -1.88 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.7E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+030  hours   (4.379E+028 days)
    Half-Life from Model Lake : 1.146E+031  hours   (4.777E+029 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       0.00371         0.88         1000       
   Water     0.713           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr