CAS Number: 2864-50-8
SMILES : CC(CCCC(C)C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OS(=O)(=O)O([Na]))C)C
CHEM   : 
MOL FOR: C27 H45 O4 S1 Na1 
MOL WT : 488.71
------------------------------ 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) =  5.66
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  739.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-018  (Modified Grain method)
    VP (Pa, 25 deg C) :  7.71E-016  (Modified Grain method)
    Subcooled liquid VP: 1.4E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 1.87E-012 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.01239
       log Kow used: 5.66 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1851e-006 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Neutral Organics
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   5.07E-007  atm-m3/mole  (5.14E-002 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:  3.000E-016 atm-m3/mole  (3.040E-011 Pa-m3/mole)
      VP:   5.78E-018 mm Hg (source: MPBPVP)
      WS:   0.0124 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -4.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.343
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1575
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7435  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8675  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2659
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3203
 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):  1.87E-012 Pa (1.4E-014 mm Hg)
  Log Koa (Koawin est  ): 10.343
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E+006 
       Octanol/air (Koa) model:  0.00541 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.302 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.9509 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.061 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)
      0.302 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.228E+007  L/kg (MCI method)
      Log Koc:  7.089       (MCI method)
      Koc    :  1.649E+004  L/kg (Kow method)
      Log Koc:  4.217       (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) = 1.2873 days (HL = 19.38 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.629 (BCF = 4257)
   Log BAF Arnot-Gobas method (upper trophic) = 5.037 (BAF = 1.088e+005)
       log Kow used: 6.39 (estimated)
 
 Volatilization from Water:
    Henry LC:  5.07E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2555  hours   (106.5 days)
    Half-Life from Model Lake : 2.806E+004  hours   (1169 days)
 
 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       0.00554         1.35         1000       
   Water     0.724           4.32e+003    1000       
   Soil      40              8.64e+003    1000       
   Sediment  59.3            3.89e+004    0          
     Persistence Time: 1.09e+004 hr