CAS Number: 114567-45-2
SMILES : CC(CCC(C(C)(CO)O)O)C1CCC2(C1(CCC3=C2C(=O)CC4C3(CCC(=O)C4(C)C)C)C)C
CHEM   : 
MOL FOR: C30 H48 O5 
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) =  5.80
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  589.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.35E-017  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.47E-015  (Modified Grain method)
    Subcooled liquid VP: 2.01E-014 mm Hg (25 deg C, Mod-Grain method)
                       : 2.67E-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):  0.00934
       log Kow used: 5.80 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0073 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Vinyl/Allyl Ketones
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.80E-014  atm-m3/mole  (4.86E-009 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:  4.372E-015 atm-m3/mole  (4.430E-010 Pa-m3/mole)
      VP:   6.35E-017 mm Hg (source: MPBPVP)
      WS:   0.00934 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.80  (KowWin est)
  Log Kaw used:  -11.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.507
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0736
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3336  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5899  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3668
   Biowin6 (MITI Non-Linear Model):   0.0359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9253
 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):  2.68E-012 Pa (2.01E-014 mm Hg)
  Log Koa (Koawin est  ): 17.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E+006 
       Octanol/air (Koa) model:  7.89E+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 = 200.7653 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 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    :  1.196E+004  L/kg (MCI method)
      Log Koc:  4.078       (MCI method)
      Koc    :  5030  L/kg (Kow method)
      Log Koc:  3.702       (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 = 3.497 (BCF = 3138 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.0142 days (HL = 0.9679 days)
   Log BCF Arnot-Gobas method (upper trophic) = 2.555 (BCF = 358.5)
   Log BAF Arnot-Gobas method (upper trophic) = 2.568 (BAF = 369.8)
       log Kow used: 5.80 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.696E+010  hours   (1.124E+009 days)
    Half-Life from Model Lake : 2.942E+011  hours   (1.226E+010 days)
 
 Removal In Wastewater Treatment:
    Total removal:              91.08  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.32  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       0.011           1.21         1000       
   Water     5.65            4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  7.68            3.89e+004    0          
     Persistence Time: 4.95e+003 hr