CAS Number: 168010-05-7
SMILES : CC12CCC(C(C1CCC3(C2CC=C4C3(CCC5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC6C(C7
         C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O
CHEM   : 
MOL FOR: C41 H60 O15 
MOL WT : 792.93
------------------------------ 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) =  7.22
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  953.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.12E-030  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.16E-028  (Modified Grain method)
    Subcooled liquid VP: 3.13E-026 mm Hg (25 deg C, Mod-Grain method)
                       : 4.18E-024 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.411e-005
       log Kow used: 7.22 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.853 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.39E-030  atm-m3/mole  (1.41E-025 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:  4.525E-025 atm-m3/mole  (4.585E-020 Pa-m3/mole)
      VP:   6.12E-030 mm Hg (source: MPBPVP)
      WS:   1.41E-005 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -28.245  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  35.465
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -2.2048
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2527  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0998
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3201
 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):  4.17E-024 Pa (3.13E-026 mm Hg)
  Log Koa (Koawin est  ): 35.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E+017 
       Octanol/air (Koa) model:  7.16E+022 
   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 = 227.2108 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 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):
      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    :  2.956E+005  L/kg (MCI method)
      Log Koc:  5.471       (MCI method)
      Koc    :  747.2  L/kg (Kow method)
      Log Koc:  2.873       (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = 3.0591 days (HL = 1146 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.924 (BCF = 8401)
   Log BAF Arnot-Gobas method (upper trophic) = 7.064 (BAF = 1.16e+007)
       log Kow used: 7.22 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.39E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.186E+027  hours   (4.942E+025 days)
    Half-Life from Model Lake : 1.294E+028  hours   (5.391E+026 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.000144        0.867        1000       
   Water     1.79            4.32e+003    1000       
   Soil      68              8.64e+003    1000       
   Sediment  30.2            3.89e+004    0          
     Persistence Time: 1.14e+004 hr