(3R)-3-Ammonio-3-(4-butoxyphenyl)propanoate

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-010  (Modified Grain method)
    Subcooled liquid VP: 4.63E-007 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):  1400
       log Kow used: -0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3528.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Benzyl Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.36E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.854E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.90  (KowWin est)
  Log Kaw used:  -10.466  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1014
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3040  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2804  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6370
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7362
 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):  6.17E-005 Pa (4.63E-007 mm Hg)
  Log Koa (Koawin est  ): 9.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0486 
       Octanol/air (Koa) model:  0.000904 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.0674 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.7954 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.550 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  267.9
      Log Koc:  2.428 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.90 (estimated)

 Volatilization from Water:
    Henry LC:  8.36E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.079E+009  hours   (4.495E+007 days)
    Half-Life from Model Lake : 1.177E+010  hours   (4.904E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.000157        3.1          1000       
   Water     34.4            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr