CAS Num: 000121-32-4
SMILES : O=Cc(ccc(O)c1OCC)c1
CHEM   : Benzaldehyde, 3-ethoxy-4-hydroxy-
MOL FOR: C9 H10 O3 
MOL WT : 166.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
 Physical Property Inputs:
    Water Solubility (mg/L):   ------
    Vapor Pressure (mm Hg) :   ------
    Henry LC (atm-m3/mole) :   ------
    Log Kow (octanol-water):   ------
    Boiling Point (deg C)  :   ------
    Melting Point (deg C)  :   ------

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.55
    Log Kow (Exper. database match) =  1.58
       Exper. Ref:  BAZACO,JF & COCA,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
    Boiling Pt (deg C):  290.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000293  (Modified Grain method)
    VP (Pa, 25 deg C) :  0.039  (Modified Grain method)
    MP  (exp database):  77.5 deg C
    BP  (exp database):  294 deg C
    VP  (exp database):  1.04E-05 mm Hg (1.39E-003 Pa) at 25 deg C
    Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, exp database VP )
                       : 0.00458 Pa  (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2867
       log Kow used: 1.58 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2820 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3498.4 mg/L

 ECOSAR Class Program (ECOSAR v1.00):
    Class(es) found:
       Aldehydes (Mono)
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
   Bond Method :   1.10E-010  atm-m3/mole  (1.11E-005 Pa-m3/mole)
   Group Method:   3.79E-009  atm-m3/mole  (3.84E-004 Pa-m3/mole)
 For Henry LC Comparison Purposes:
   User-Entered Henry LC:  not entered
   Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
      HLC:  2.235E-008 atm-m3/mole  (2.264E-003 Pa-m3/mole)
      VP:   0.000293 mm Hg (source: MPBPVP)
      WS:   2.87E+003 mg/L (source: WSKOWWIN)

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (exp database)
  Log Kaw used:  -8.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.927
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2008
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8525  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9214  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9631
   Biowin6 (MITI Non-Linear Model):   0.9566
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8775
 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):  0.00459 Pa (3.44E-005 mm Hg)
  Log Koa (Koawin est  ): 9.927
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000654 
       Octanol/air (Koa) model:  0.00207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0231 
       Mackay model           :  0.0497 
       Octanol/air (Koa) model:  0.142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6848 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi):
      0.0364 (Junge-Pankow, Mackay avg)
      0.142 (Koa method)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (KOCWIN v2.00):
      Koc    :  16.97  L/kg (MCI method)
      Log Koc:  1.230       (MCI method)
      Koc    :  62.02  L/kg (Kow method)
      Log Koc:  1.793       (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 v3.00):
   Log BCF from regression-based method = 0.709 (BCF = 5.123 L/kg wet-wt)
   Log Biotransformation Half-life (HL) = -1.1325 days (HL = 0.0737 days)
   Log BCF Arnot-Gobas method (upper trophic) = 0.564 (BCF = 3.663)
   Log BAF Arnot-Gobas method (upper trophic) = 0.564 (BAF = 3.663)
       log Kow used: 1.58 (expkow database)

 Volatilization from Water:
    Henry LC:  3.79E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.991E+005  hours   (8298 days)
    Half-Life from Model Lake : 2.173E+006  hours   (9.052E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.0713          7.85         1000       
   Water     28.3            360          1000       
   Soil      71.5            720          1000       
   Sediment  0.072           3.24e+003    0          
     Persistence Time: 630 hr