3,4,5-Trimethoxybenzaldehyde

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.22
    Log Kow (Exper. database match) =  1.39
       Exper. Ref:  Jin,LJ et al. (1998)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  291.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00113  (Modified Grain method)
    Subcooled liquid VP: 0.00311 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2974
       log Kow used: 1.39 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1490 mg/L (25 deg C)
        Exper. Ref:  JIN,LJ ET AL. (1998)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  987.91 mg/L
    Wat Sol (Exper. database match) =  1490.00
       Exper. Ref:  JIN,LJ ET AL. (1998)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-009  atm-m3/mole
   Group Method:   1.51E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.809E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (exp database)
  Log Kaw used:  -6.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3345
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6135  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9927  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1432
   Biowin6 (MITI Non-Linear Model):   0.9796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0631
 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):  0.415 Pa (0.00311 mm Hg)
  Log Koa (Koawin est  ): 8.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-006 
       Octanol/air (Koa) model:  5.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000261 
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.00422 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.4211 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00042 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  53.98
      Log Koc:  1.732 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.370 (BCF = 2.346)
       log Kow used: 1.39 (expkow database)

 Volatilization from Water:
    Henry LC:  1.51E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      55.74  hours   (2.323 days)
    Half-Life from Model Lake :      725.5  hours   (30.23 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                0.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           2.08         1000       
   Water     44              900          1000       
   Soil      55.7            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 570 hr