ChemSpider 2D Image | N-Methylbenzylamine | C7H9N

N-Methylbenzylamine

  • Molecular FormulaC7H9N
  • Average mass107.153 Da
  • Monoisotopic mass107.073502 Da
  • ChemSpider ID7234

More details:



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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-Methylbenzylamine
(Methylamino)benzene
100-61-8 [RN]
aniline, N-methyl-
anilinomethane
Benzenamine, N-methyl- [ACD/Index Name]
Benzeneamine, N-methyl-
Methylaniline
methylphenylamine
Monomethyl aniline
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

236233_ALDRICH [DBID]
49636_FLUKA [DBID]
AI3-19498 [DBID]
AIDS018972 [DBID]
AIDS-018972 [DBID]
C02299 [DBID]
CCRIS 2870 [DBID]
CHEBI:15733 [DBID]
HSDB 1654 [DBID]
M29304_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Yellow to light-brown liquid with a weak, ammonia-like odor. NIOSH BY4550000
    • Stability:

      Combustible. Incompatible with strong oxidizing agents.Discolours upon exposure to air. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-28-36/37-45-60-61 Alfa Aesar L13873
      20/21/22-33-51/53 Alfa Aesar [A17781]
      23/24/25-33-50/53 Alfa Aesar L13873
      28-36/37-45-60-61 Alfa Aesar L13873
      28-36/37-61 Alfa Aesar [A17781]
      6.1 Alfa Aesar L13873
      Danger Alfa Aesar L13873
      H301-H311-H331-H373-H400-H410 Alfa Aesar L13873
      HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar L13873
      P260-P261-P301+P310-P361-P405-P501a Alfa Aesar L13873
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH BY4550000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH BY4550000
    • Symptoms:

      Lassitude (weakness, exhaustion), dizziness, headache; dyspnea (breathing difficulty), cyanosis; methemoglobinemia; pulmonary edema; liver, kidney damage NIOSH BY4550000
    • Target Organs:

      respiratory system, liver, kidneys, blood, central nervous system NIOSH BY4550000
    • Incompatibility:

      Strong acids, strong oxidizers NIOSH BY4550000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH BY4550000
    • Exposure Limits:

      NIOSH REL : TWA 0.5 ppm (2 mg/m 3 ) [skin] OSHA PEL ?: TWA 2 ppm (9 mg/m 3 ) [skin] NIOSH BY4550000
  • Gas Chromatography
    • Retention Index (Kovats):

      992 (estimated with error: 83) NIST Spectra mainlib_291377, replib_26977, replib_150777, replib_228779
      1040.4 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 100618; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1052.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 20 m; Column type: Capillary; Start T: 180 C; CAS no: 100618; Active phase: OV-101; Data type: Kovats RI; Authors: Cha, K.-W.; Lee, D.-J., Prediction of retention indices of various compounds in gas-liquid chromatography, J. Korean Chem. Soc., 38(2), 1994, 108-120.) NIST Spectra nist ri
      1726.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 100618; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXI. Vacuum pyrolysis of poly(m-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid at room temperature, J. Appl. Polym. Sci., 23, 1979, 2837-2854.) NIST Spectra nist ri
      1737 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 100618; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1746 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 100618; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1747 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 100618; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1750 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 100618; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1717.9 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 100618; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
      1719.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 210 C; CAS no: 100618; Active phase: PEG-20M; Substrate: Chromosorb G; Data type: Kovats RI; Authors: Still, R.H.; Evans, M.B.; Whitehead, A., Thermal Degradation of Polymers. V. Vacuum Pyrolysis of Poly (p-N,N-dimethylaminostyrene) . The Products Volatile at Pyrolysis Temperature, Liquid or Gaseous at Room Temperature, J. Appl. Polym. Sci., 16, 1972, 3207-3221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1041 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 100618; Active phase: SPB-1; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100618; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Precalculation of Gas Chromatographic Retention Indices of Organic Compounds from Boiling Points of their Structural Analogues, Zh. Struct. Khim., 40(1), 1999, 121-130, In original 123-130.) NIST Spectra nist ri
      1046.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 100618; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure -- property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
      1031 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 100618; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1069 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 100618; Active phase: DB-5; Carrier gas: H2; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Moio, L.; Dekimpe, J.; Etievant, P.; Addeo, F., Neutral volatile compounds in the raw milks from different species, J. Dairy Res., 60(2), 1993, 199-213.) NIST Spectra nist ri
      1746 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 80 C; End T: 230 C; CAS no: 100618; Active phase: Supelcowax; Data type: Normal alkane RI; Authors: Thomas, A.F.; Bassols, F., Occurrence of pyridines and other bases in orange oil, J. Agric. Food Chem., 40(11), 1992, 2236-2243.) NIST Spectra nist ri
    • Retention Index (Linear):

      1035 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 100618; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      1056 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 250 C; End time: 60 min; Start time: 4 min; CAS no: 100618; Active phase: SE-30; Carrier gas: He; Substrate: Supelcoport and Chromosorb; Data type: Linear RI; Authors: Peng, C.T.; Ding, S.F.; Hua, R.L.; Yang, Z.C., Prediction of Retention Indexes I. Structure-Retention Index Relationship on Apolar Columns, J. Chromatogr., 436, 1988, 137-172., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 100618; Active phase: Methyl Silicone; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Maltby, D., Prediction of retention indexes. III. Silylated derivatives of polar compounds, J. Chromatogr., 586, 1991, 113-129.) NIST Spectra nist ri
      1062 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Description: 50C(2min)=>(20C/min)=>120C=>(7C/min)=>310C(10min); CAS no: 100618; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.52 um; Data type: Linear RI; Authors: Yasuhara, A.; Shiraishi, H.; Nishikawa, M.; Yamamoto, T.; Uehiro, T.; Nakasugi, O.; Okumura, T.; Kenmotsu, K.; Fukui, H.; Nagase, M.; Ono, Y.; Kawagoshi, Y.; Baba, K.; Noma, Y., Determination of organic components in leachates from hazardous waste disposal sites in Japan by gas chromatography-mass spectrometry, J. Chromatogr. A, 774, 1997, 321-332.) NIST Spectra nist ri
      1686 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 8 K/min; Start T: 40 C; End T: 200 C; End time: 60 min; Start time: 4 min; CAS no: 100618; Active phase: Carbowax 20M; Substrate: Supelcoport; Data type: Linear RI; Authors: Peng, C.T.; Yang, Z.C.; Ding, S.F., Prediction of rentention idexes. II. Structure-retention index relationship on polar columns, J. Chromatogr., 586, 1991, 85-112.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 196.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 78.9±0.0 °C
Index of Refraction: 1.573
Molar Refractivity: 35.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.60
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.06
ACD/KOC (pH 5.5): 221.40
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.25
ACD/KOC (pH 7.4): 255.86
Polar Surface Area: 12 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 108.9±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) =  1.62
    Log Kow (Exper. database match) =  1.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  196.2 deg C
    VP  (exp database):  4.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4249
       log Kow used: 1.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5620 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10318 mg/L
    Wat Sol (Exper. database match) =  5620.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.88E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (exp database)
  Log Kaw used:  -3.440  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.7989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.2361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2197
 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):  60.4 Pa (0.453 mm Hg)
  Log Koa (Koawin est  ): 5.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-008 
       Octanol/air (Koa) model:  3.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  2.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9228 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.01
      Log Koc:  1.813 

 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 = 0.578 (BCF = 3.786)
       log Kow used: 1.66 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      69.31  hours   (2.888 days)
    Half-Life from Model Lake :      842.9  hours   (35.12 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.762           5.84         1000       
   Water     36.4            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0952          3.24e+003    0          
     Persistence Time: 378 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.62
    Log Kow (Exper. database match) =  1.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  167.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.436  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -57 deg C
    BP  (exp database):  196.2 deg C
    VP  (exp database):  4.53E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4249
       log Kow used: 1.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5620 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10318 mg/L
    Wat Sol (Exper. database match) =  5620.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.18E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 8.88E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (exp database)
  Log Kaw used:  -3.440  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  5.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5909
   Biowin2 (Non-Linear Model)     :   0.7989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8494  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5896  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2772
   Biowin6 (MITI Non-Linear Model):   0.2361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2197
 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):  60.4 Pa (0.453 mm Hg)
  Log Koa (Koawin est  ): 5.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.97E-008 
       Octanol/air (Koa) model:  3.09E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-006 
       Mackay model           :  3.97E-006 
       Octanol/air (Koa) model:  2.47E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.9228 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.922 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.01
      Log Koc:  1.813 

 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 = 0.578 (BCF = 3.786)
       log Kow used: 1.66 (expkow database)

 Volatilization from Water:
    Henry LC:  8.88E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      69.31  hours   (2.888 days)
    Half-Life from Model Lake :      842.9  hours   (35.12 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.762           5.84         1000       
   Water     36.4            360          1000       
   Soil      62.8            720          1000       
   Sediment  0.0952          3.24e+003    0          
     Persistence Time: 378 hr




                    

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