CAS Number: 68922-01-0
SMILES : O=C(OCC)Oc(ccc(c1OC)C(=O))c1
CHEM   : Carbonic acid, ethyl 4-formyl-3-methoxyphenyl ester
MOL FOR: C11 H12 O5 
MOL WT : 224.22
------------------------------ 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) =  1.74
 
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
    Boiling Pt (deg C):  332.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000294  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.0392  (Modified Grain method)
    Subcooled liquid VP: 0.000339 mm Hg (25 deg C, Mod-Grain method)
                       : 0.0452 Pa (25 deg C, Mod-Grain method)
 
 Water Solubility Estimate from Log Kow (WSKOW v1.42):
    Water Solubility at 25 deg C (mg/L):  1069
       log Kow used: 1.74 (estimated)
       no-melting pt equation used
 
 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1030.6 mg/L
 
 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Esters
 
 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   4.49E-008  atm-m3/mole  (4.55E-003 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:  8.114E-008 atm-m3/mole  (8.221E-003 Pa-m3/mole)
      VP:   0.000294 mm Hg (source: MPBPVP)
      WS:   1.07E+003 mg/L (source: WSKOWWIN)
 
 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -5.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.476
      Log Koa (experimental database):  None
 
 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0573
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6679  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7980  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7266
   Biowin6 (MITI Non-Linear Model):   0.7207
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7172
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 7.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  7.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.000587 
 
 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6726 E-12 cm3/molecule-sec
      Half-Life =     0.401 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.812 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi):
      0.00384 (Junge-Pankow, Mackay avg)
      0.000587 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation
 
 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  10  L/kg (MCI method)
      Log Koc:  1.000       (MCI method)
      Koc    :  30.54  L/kg (Kow method)
      Log Koc:  1.485       (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 = 0.815 (BCF = 6.527 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -0.5145 days (HL = 0.3058 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.786 (BCF = 6.104)
   Log BAF Arnot-Gobas method (upper trophic) = 0.786 (BAF = 6.104)
       log Kow used: 1.74 (estimated)
 
 Volatilization from Water:
    Henry LC:  4.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.953E+004  hours   (813.6 days)
    Half-Life from Model Lake : 2.131E+005  hours   (8881 days)
 
 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.299           9.62         1000       
   Water     38.9            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0928          8.1e+003     0          
     Persistence Time: 857 hr