7-[(2-Ammonio-2-carboxylatoethyl)sulfanyl]-2-{[(2,2-dimethylcyclopropyl)(oxido)methylene]ammonio}-2-heptenoate

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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  578.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  318.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.39E-016  (Modified Grain method)
    Subcooled liquid VP: 6.84E-013 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):  10.09
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -17.767  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.547
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6922
   Biowin2 (Non-Linear Model)     :   0.1965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9916  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3446
   Biowin6 (MITI Non-Linear Model):   0.0385
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7036
 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):  9.12E-011 Pa (6.84E-013 mm Hg)
  Log Koa (Koawin est  ): 18.547
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.29E+004 
       Octanol/air (Koa) model:  8.65E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.2551 E-12 cm3/molecule-sec
      Half-Life =     0.132 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.580 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1432
      Log Koc:  3.156 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.652E+016  hours   (1.105E+015 days)
    Half-Life from Model Lake : 2.893E+017  hours   (1.205E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       3.17e-006       2.79         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr