ChemSpider 2D Image | Triethylamine | C6H15N

Triethylamine

  • Molecular FormulaC6H15N
  • Average mass101.190 Da
  • Monoisotopic mass101.120445 Da
  • ChemSpider ID8158

More details:



Featured data source



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

(C2H5)3N [Formula]
121-44-8 [RN]
Et3N [Formula]
Ethanamine, N,N-diethyl- [ACD/Index Name]
N,N,N-triethylamine
N,N-Diethylethanamin [German] [ACD/IUPAC Name]
N,N-Diethylethanamine [ACD/IUPAC Name]
N,N-Diéthyléthanamine [French] [ACD/IUPAC Name]
NEt3 [Formula]
TEA [Formula]
More...

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

UN1296 [DBID]
17924_FLUKA [DBID]
471283_SIAL [DBID]
65897_FLUKA [DBID]
90335_FLUKA [DBID]
90337_FLUKA [DBID]
90338_FLUKA [DBID]
90340_FLUKA [DBID]
AI3-15425 [DBID]
C14691 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a strong, ammonia-like odor. NIOSH YE0175000
      colourless liquid with a strong amine odour Oxford University Chemical Safety Data (No longer updated) More details
      Colourless to yellowish liquid; Fishy aroma Food and Agriculture Organization of the United Nations Triethylamine
    • Stability:

      Stable. Extremely flammable. Readily forms explosive mixtures with air. Note low flash point. Incompatiblewith strong oxidizing agents, strong acids, ketones, aldehydes, halogenated hydrocarbons. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 460 mg kg-1, SKN-RBT LD50 570 mg kg-1, ORL-MUS LD50 546 mg kg-1, IPR-MUS LD50 405 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-3-16-26-29-36/37/39-45 Alfa Aesar 12391
      11-20/21/22-35 Alfa Aesar 12391, A12646
      3 Alfa Aesar 12391, A12646
      3-16-26-29-36/37/39-45 Alfa Aesar 12391, A12646
      Danger Alfa Aesar 12391, A12646
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar 12391
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar 12391, A12646
      GHS07 Biosynth Q-201874
      H225-H314-H302-H312-H332 Alfa Aesar 12391, A12646
      H315; H319; H335 Biosynth Q-201874
      Highly Flammable/Corrosive/Harmful SynQuest 3132-1-02, 56202
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar 12391, A12646
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201874
      Safety glasses, gloves, good ventilation. Remove all sourcesof ignition from the working area. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201874
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH YE0175000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH YE0175000
    • Symptoms:

      Irritation eyes, skin, respiratory system; in animals: myocardial, kidney, liver damage NIOSH YE0175000
    • Target Organs:

      Eyes, skin, respiratory system, cardiovascular system, liver, kidneys NIOSH YE0175000
    • Incompatibility:

      Strong oxidizers, strong acids, chlorine, hypochlorite, halogenated compounds NIOSH YE0175000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash (>1%), Quick drench (>1%) NIOSH YE0175000
    • Exposure Limits:

      NIOSH REL : See Appendix D OSHA PEL ?: TWA 25 ppm (100 mg/m 3 ) NIOSH YE0175000
  • Gas Chromatography
    • Retention Index (Kovats):

      667 (estimated with error: 83) NIST Spectra mainlib_291545, replib_51537, replib_60716, replib_228285, replib_379854
      724 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 121448; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      726 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 121448; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      727 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.26 m; Column type: Packed; Start T: 130 C; CAS no: 121448; Active phase: Apiezon L; Substrate: Teflon-Haloport; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Landault, C.; Guiochon, G., Separation des amines par chromatographie gaz-liquide en utilisant le teflon comme support, J. Chromatogr., 13, 1964, 327-336., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 130 C; CAS no: 121448; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      673.6 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 121448; Active phase: C78, Branched paraffin; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 121448; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      676 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 121448; Active phase: Apolane; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 121448; Active phase: Apiezon L; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Golovnya, R.V.; Zhuravleva, I.L., Gas Chromatographic Method of Identification of n-Aliphatic Amines Through the Use of Donor-Acceptor Interaction with Phosphate, Chromatographia, 6(12), 1973, 508-513.) NIST Spectra nist ri
      672 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 121448; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
      812.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 165 C; CAS no: 121448; Active phase: Carbowax 20M; Substrate: Chromosorb W, AW-DMCS; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Kovats RI; Authors: Ellis, T.S.; Still, R.H., Thermal degradation of polymers. XXIII. Vacuum pyrolysis of poly(p-N,N-dimethylaminostyrene); the products volatile at pyrolysis temperature, liquid or gaseous at room temperature, J. Appl. Polym. Sci., 23, 1979, 2871-2880.) NIST Spectra nist ri
      763 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      770 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      774 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      775 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
      780 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 121448; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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
    • Retention Index (Normal Alkane):

      677 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 121448; Active phase: DB-5; Carrier gas: Helium; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 121448; Active phase: OV-101; Carrier gas: N2/He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 121448; Active phase: Polydimethyl siloxanes; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      677.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 121448; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      684 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 121448; Active phase: SPB-1; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      679 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121448; Active phase: Nonpolar; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      680 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121448; Active phase: Nonpolar; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      695 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121448; Active phase: Nonpolar; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      696 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121448; Active phase: Nonpolar; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Data type: Normal alkane RI; Authors: Staples, E.; Zeiger, K., On-Site Measurements of VOCs and Odors from Metal Casting Operations Using an Ultra-Fast Gas Chromatograph, 2008.) NIST Spectra nist ri
      802.3 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 121448; Active phase: DB-Wax; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
    • Retention Index (Linear):

      682 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 35 C; End T: 270 C; Start time: 1 min; CAS no: 121448; Active phase: DB-1; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 5 um; Data type: Linear RI; Authors: Bartelt, R.J., Calibration of a commercial solid-phase microextraction device for measuring headspace concentrations of organic volatiles, Anal. Chem., 69, 1997, 364-372.) NIST Spectra nist ri
      711 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 121448; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri
      727 (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: 121448; Active phase: Carbowax 20M; Substrate: Supelcoport; Salt/Mix CASNO: 1069-58-5 (maleate); 554-68-7 (chloride); 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: 0.8±0.1 g/cm3
Boiling Point: 90.5±8.0 °C at 760 mmHg
Vapour Pressure: 56.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 31.0±0.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.412
Molar Refractivity: 33.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.66
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 13.3±0.5 10-24cm3
Surface Tension: 23.4±3.0 dyne/cm
Molar Volume: 134.8±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) =  1.51
    Log Kow (Exper. database match) =  1.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  95.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  59.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -114.7 deg C
    BP  (exp database):  89 deg C
    VP  (exp database):  5.71E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.826e+004
       log Kow used: 1.45 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.37e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44037 mg/L
    Wat Sol (Exper. database match) =  73700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-005  atm-m3/mole
   Group Method:   2.23E-004  atm-m3/mole
   Exper Database: 1.49E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.166E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.45  (exp database)
  Log Kaw used:  -2.215  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4941
   Biowin2 (Non-Linear Model)     :   0.3427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4137  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4757
   Biowin6 (MITI Non-Linear Model):   0.5278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3995
 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):  7.61E+003 Pa (57.1 mm Hg)
  Log Koa (Koawin est  ): 3.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-010 
       Octanol/air (Koa) model:  1.14E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.42E-008 
       Mackay model           :  3.15E-008 
       Octanol/air (Koa) model:  9.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5604 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.29E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 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 = 0.417 (BCF = 2.609)
       log Kow used: 1.45 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000149 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      4.979  hours
    Half-Life from Model Lake :      138.7  hours   (5.778 days)

 Removal In Wastewater Treatment:
    Total removal:               8.74  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                6.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.795           2.77         1000       
   Water     46.4            900          1000       
   Soil      52.7            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 324 hr




                    

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