all-trans-retinal

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) =  7.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  97.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.91E-005  (Modified Grain method)
    MP  (exp database):  63 deg C
    Subcooled liquid VP: 4.31E-005 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):  0.004883
       log Kow used: 7.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.97111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.60  (KowWin est)
  Log Kaw used:  -1.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.917
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7128
   Biowin2 (Non-Linear Model)     :   0.9882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3808  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4806  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4433
   Biowin6 (MITI Non-Linear Model):   0.1729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5746
 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):  0.00575 Pa (4.31E-005 mm Hg)
  Log Koa (Koawin est  ): 8.917
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000522 
       Octanol/air (Koa) model:  0.000203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0185 
       Mackay model           :  0.0401 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 307.2805 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.062 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    19.757401 E-17 cm3/molecule-sec
      Half-Life =     0.058 Days (at 7E11 mol/cm3)
      Half-Life =      1.392 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0293 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.298E+004
      Log Koc:  4.361 

 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 = 3.988 (BCF = 9721)
       log Kow used: 7.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.00118 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.558  hours
    Half-Life from Model Lake :      169.3  hours   (7.055 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0083          0.522        1000       
   Water     1.96            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.04e+003 hr