CAS Number: 29227-64-3
SMILES : CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)OC)(C(=O)O)O
CHEM   : 
MOL FOR: C21 H38 O7 
MOL WT : 402.53
------------------------------ EPI SUMMARY (v4.10) --------------------------
 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) =  5.11
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  529.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    VP (Pa, 25 deg C) :  2.13E-011  (Modified Grain method)
    Subcooled liquid VP: 2.31E-011 mm Hg (25 deg C, Mod-Grain method)
                       : 3.08E-009 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1.017
       log Kow used: 5.11 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3323 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Esters-acid
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.41E-013  atm-m3/mole  (1.43E-008 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:  8.333E-014 atm-m3/mole  (8.443E-009 Pa-m3/mole)
      VP:   1.6E-013 mm Hg (source: MPBPVP)
      WS:   1.02 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -11.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.349
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8000
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2653  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3827  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9303
   Biowin6 (MITI Non-Linear Model):   0.8778
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7684
 Ready Biodegradability Prediction:   YES
 
Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!
 
 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.08E-009 Pa (2.31E-011 mm Hg)
  Log Koa (Koawin est  ): 16.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  974 
       Octanol/air (Koa) model:  5.48E+003 
   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 =  27.5712 E-12 cm3/molecule-sec
      Half-Life =     0.388 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1941  L/kg (MCI method)
      Log Koc:  3.288       (MCI method)
      Koc    :  320  L/kg (Kow method)
      Log Koc:  2.505       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  4.049E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.424  years  
  Kb Half-Life at pH 7:      54.237  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.6239 days (HL = 0.2377 days)
   Log BCF Arnot-Gobas method (upper trophic) = 1.995 (BCF = 98.78)
   Log BAF Arnot-Gobas method (upper trophic) = 1.995 (BAF = 98.82)
       log Kow used: 5.11 (estimated)
 
 Volatilization from Water:
    Henry LC:  1.41E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.331E+009  hours   (3.471E+008 days)
    Half-Life from Model Lake : 9.088E+010  hours   (3.787E+009 days)
 
 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       0.186           9.31         1000       
   Water     19.3            208          1000       
   Soil      79.7            416          1000       
   Sediment  0.811           1.87e+003    0          
     Persistence Time: 430 hr