CAS Number: 68227-50-9
SMILES : C1=CC(CCCCCC)C(C(=O)O)CC1CCCCCCCC(=O)O
CHEM   : 
MOL FOR: C21 H36 O4 
MOL WT : 352.52
------------------------------ 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) =  7.05
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  487.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  8.88E-008  (Modified Grain method)
    Subcooled liquid VP: 5.63E-008 mm Hg (25 deg C, Mod-Grain method)
                       : 7.5E-006 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  0.01426
       log Kow used: 7.05 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0055663 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 :   2.59E-010  atm-m3/mole  (2.63E-005 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:  2.166E-008 atm-m3/mole  (2.195E-003 Pa-m3/mole)
      VP:   6.66E-010 mm Hg (source: MPBPVP)
      WS:   0.0143 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -7.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.025
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8335
   Biowin2 (Non-Linear Model)     :   0.7564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4477  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3793  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6886
   Biowin6 (MITI Non-Linear Model):   0.4247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9755
 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):  7.51E-006 Pa (5.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  260 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.2326 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.542 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi):
      0.952 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  1.786E+005  L/kg (MCI method)
      Log Koc:  5.252       (MCI method)
      Koc    :  1.136E+004  L/kg (Kow method)
      Log Koc:  4.055       (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) = 1.3865 days (HL = 24.35 days)
   Log BCF Arnot-Gobas method (upper trophic) = 3.383 (BCF = 2415)
   Log BAF Arnot-Gobas method (upper trophic) = 5.488 (BAF = 3.076e+005)
       log Kow used: 7.05 (estimated)
 
 Volatilization from Water:
    Henry LC:  2.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.244E+006  hours   (1.768E+005 days)
    Half-Life from Model Lake :  4.63E+007  hours   (1.929E+006 days)
 
 Removal In Wastewater Treatment:
    Total removal:              93.87  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.09  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       0.061           0.951        1000       
   Water     14.9            208          1000       
   Soil      58.2            416          1000       
   Sediment  26.8            1.87e+003    0          
     Persistence Time: 460 hr