CAS Number: 149183-75-5
SMILES : CC=C(C(=O))C(CC(=O))CC(=O)OCCc1cc(c(cc1)O)O
CHEM   : 
MOL FOR: C17 H20 O6 
MOL WT : 320.35
------------------------------ 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) =  1.84
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  462.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    VP (Pa, 25 deg C) :  1.6E-008  (Modified Grain method)
    Subcooled liquid VP: 7.32E-009 mm Hg (25 deg C, Mod-Grain method)
                       : 9.76E-007 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  954.7
       log Kow used: 1.84 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  64915 mg/L
 
 ECOSAR Class Program (ECOSAR v1.11):
    Class(es) found:
       Esters
       Aldehydes (Poly)
       Vinyl/Allyl Aldehydes
       Phenols, Poly 
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   3.94E-019  atm-m3/mole  (3.99E-014 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:  5.298E-014 atm-m3/mole  (5.368E-009 Pa-m3/mole)
      VP:   1.2E-010 mm Hg (source: MPBPVP)
      WS:   955 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -16.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.633
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6248
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7140  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0186  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1272
   Biowin6 (MITI Non-Linear Model):   0.9749
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7655
 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):  9.76E-007 Pa (7.32E-009 mm Hg)
  Log Koa (Koawin est  ): 18.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07 
       Octanol/air (Koa) model:  1.05E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.1220 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.929 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.183000 E-17 cm3/molecule-sec
      Half-Life =     0.969 Days (at 7E11 mol/cm3)
      Half-Life =     23.249 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.994 (Junge-Pankow, Mackay avg)
      1 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  43.67  L/kg (MCI method)
      Log Koc:  1.640       (MCI method)
      Koc    :  56.55  L/kg (Kow method)
      Log Koc:  1.752       (Kow method)
 
 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
  Total Kb for pH > 8 at 25 deg C :  2.078E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.057  years  
  Kb Half-Life at pH 7:      10.570  years  
    (Total Kb applies only to esters, carbmates, alkyl halides)
 
 Bioaccumulation Estimates (BCFBAF v3.01):
   Log BCF from regression-based method = 0.880 (BCF = 7.581 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -2.5684 days (HL = 0.002701 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.286 (BCF = 1.932)
   Log BAF Arnot-Gobas method (upper trophic) = 0.286 (BAF = 1.932)
       log Kow used: 1.84 (estimated)
 
 Volatilization from Water:
    Henry LC:  3.94E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.66E+015  hours   (1.108E+014 days)
    Half-Life from Model Lake : 2.901E+016  hours   (1.209E+015 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       5.9e-010        1.72         1000       
   Water     22.5            900          1000       
   Soil      77.4            1.8e+003     1000       
   Sediment  0.0899          8.1e+003     0          
     Persistence Time: 1.43e+003 hr