CAS Number: 154971-12-7
SMILES : CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CCC5C3(CC(=O)C5C(C)(CC=CC(C)
         (C)O)O)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
CHEM   : 
MOL FOR: C46 H76 O18 
MOL WT : 917.11
------------------------------ 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) =  -0.41
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  1109.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-037  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.16E-034  (Modified Grain method)
    Subcooled liquid VP: 4.47E-033 mm Hg (25 deg C, Mod-Grain method)
                       : 5.96E-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):  2.724
       log Kow used: -0.41 (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 :   1.28E-033  atm-m3/mole  (1.30E-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:  4.430E-031 atm-m3/mole  (4.489E-026 Pa-m3/mole)
      VP:   1E-030 mm Hg (source: MPBPVP)
      WS:   2.72 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.41  (KowWin est)
  Log Kaw used:  -31.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  30.871
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.4414
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2650  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6883  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5313
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9059
 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):  5.96E-031 Pa (4.47E-033 mm Hg)
  Log Koa (Koawin est  ): 30.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.03E+024 
       Octanol/air (Koa) model:  1.82E+018 
   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 = 274.1292 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 281.7292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   28.093 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   27.335 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    :  1.221E+007  L/kg (MCI method)
      Log Koc:  7.087       (MCI method)
      Koc    :  0.3368  L/kg (Kow method)
      Log Koc:  -0.473      (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) = -2.6452 days (HL = 0.002264 days)
   Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9005)
   Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9005)
       log Kow used: -0.41 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.28E-033 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.385E+030  hours   (5.772E+028 days)
    Half-Life from Model Lake : 1.511E+031  hours   (6.296E+029 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       0.00386         0.919        1000       
   Water     0.726           4.32e+003    1000       
   Soil      39.7            8.64e+003    1000       
   Sediment  59.5            3.89e+004    0          
     Persistence Time: 1.08e+004 hr