DL-Alanine

Gas Chromatography
- Retention Index (Kovats):
  
  855 (estimated with error: 89) NIST Spectra mainlib_228450, mainlib_228479, mainlib_228084, replib_30598, replib_154807, replib_220801, replib_288355

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

Density:	1.2±0.1 g/cm³
Boiling Point:	212.9±23.0 °C at 760 mmHg
Vapour Pressure:	0.1±0.9 mmHg at 25°C
Enthalpy of Vaporization:	49.5±6.0 kJ/mol
Flash Point:	82.6±22.6 °C
Index of Refraction:	1.460
Molar Refractivity:	21.0±0.3 cm³
#H bond acceptors:	3
#H bond donors:	3
#Freely Rotating Bonds:	1
#Rule of 5 Violations:	0

ACD/LogP:	-0.68
ACD/LogD (pH 5.5):	-2.88
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	-2.89
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	63 Å²
Polarizability:	8.3±0.5 10^-24cm³
Surface Tension:	45.9±3.0 dyne/cm
Molar Volume:	76.7±3.0 cm³

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.99
    Log Kow (Exper. database match) =  -2.85
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -2.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    MP  (exp database):  292 deg C
    Subcooled liquid VP: 2.49E-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):  3.59e+005
       log Kow used: -2.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.64e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.66e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.65e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.445e+005 mg/L
    Wat Sol (Exper. database match) =  164000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  166000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  165000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.96  (exp database)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6113
   Biowin6 (MITI Non-Linear Model):   0.6733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9547
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 4.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  4.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2188 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423
      Log Koc:  0.153 

 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: -2.96 (expkow database)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+005  hours   (1.545E+004 days)
    Half-Life from Model Lake : 4.046E+006  hours   (1.686E+005 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       0.0613          7.29         1000       
   Water     34.9            208          1000       
   Soil      65              416          1000       
   Sediment  0.0603          1.87e+003    0          
     Persistence Time: 376 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.99
    Log Kow (Exper. database match) =  -2.85
       Exper. Ref:  Sangster (1994)
    Log Kow (Exper. database match) =  -2.96
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-008  (Modified Grain method)
    MP  (exp database):  292 deg C
    Subcooled liquid VP: 2.49E-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):  3.59e+005
       log Kow used: -2.96 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.64e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.66e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
     Water Sol (Exper. database match) =  1.65e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.445e+005 mg/L
    Wat Sol (Exper. database match) =  164000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  166000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)
    Wat Sol (Exper. database match) =  165000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.751E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.96  (exp database)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9317
   Biowin2 (Non-Linear Model)     :   0.9706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3913  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1480  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6113
   Biowin6 (MITI Non-Linear Model):   0.6733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9547
 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):  0.00332 Pa (2.49E-005 mm Hg)
  Log Koa (Koawin est  ): 4.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000904 
       Octanol/air (Koa) model:  4.42E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0316 
       Mackay model           :  0.0674 
       Octanol/air (Koa) model:  3.53E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2188 E-12 cm3/molecule-sec
      Half-Life =     0.304 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0495 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.423
      Log Koc:  0.153 

 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: -2.96 (expkow database)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+005  hours   (1.545E+004 days)
    Half-Life from Model Lake : 4.046E+006  hours   (1.686E+005 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       0.0613          7.29         1000       
   Water     34.9            208          1000       
   Soil      65              416          1000       
   Sediment  0.0603          1.87e+003    0          
     Persistence Time: 376 hr

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