ChemSpider 2D Image | Isoquinoline | C9H7N

Isoquinoline

  • Molecular FormulaC9H7N
  • Average mass129.159 Da
  • Monoisotopic mass129.057846 Da
  • ChemSpider ID8098

More details:



Featured data source



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

119-65-3 [RN]
Isochinolin [German] [ACD/IUPAC Name]
Isoquinoléine [French] [ACD/IUPAC Name]
Isoquinoline [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
204-341-8 [EINECS]
2-Azanaphthalene
2-Benzanine
2-benzazine
3,4-Benzopyridine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

282162_ALDRICH [DBID]
AC-907/25014235 [DBID]
AI3-10035 [DBID]
AIDS020732 [DBID]
AIDS-020732 [DBID]
C06323 [DBID]
CCRIS 5752 [DBID]
CHEBI:16092 [DBID]
FEMA No. 2978 [DBID]
I28208_ALDRICH [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid, hygroscopic platelets when solid; Heavy-sweet balsamic, herbaceous aroma Food and Agriculture Organization of the United Nations Isoquinoline
    • Safety:

      20-26-27-36/37-45 Alfa Aesar B21279
      22-24-36/38 Alfa Aesar B21279
      6.1 Alfa Aesar B21279
      Danger Alfa Aesar B21279
      Danger Biosynth W-108502
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B21279
      GHS06 Biosynth W-108502
      H302; H310; H315 Biosynth W-108502
      H311-H302-H315-H319 Alfa Aesar B21279
      P280; P302+P350; P310 Biosynth W-108502
      P280-P305+P351+P338-P361-P362-P405-P501a Alfa Aesar B21279
      T Abblis Chemicals AB1007333
      Toxic/Harmful/Irritant/Air Sensitive/Store under Argon SynQuest 3H32-1-X1, 57150
      WARNING: Harmful through skin absorbtion or ingestion. Alfa Aesar B21279
  • Gas Chromatography
    • Retention Index (Kovats):

      1225 (estimated with error: 83) NIST Spectra mainlib_227937, replib_34702, replib_118749
      1251 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1269 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 119653; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 160 C; CAS no: 119653; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1248 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 119653; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
      1272.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Gerasimenko, V.A.; Kirilenko, A.V.; Nabivach, V.M., Capillary gas chromatography of aromatic compounds found in coal tar fractions, J. Chromatogr., 208, 1981, 9-16.) NIST Spectra nist ri
      1934 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Buryan, P.; Macak, J.; Triska, J.; Vodicka, L.; Berlizov, Yu.S.; Dmitrikov, V.P.; Nabivach, V.M., Kovats retention indices of alkylquinolines on capillary columns, J. Chromatogr., 391, 1987, 89-96., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 140 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1958 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Berlizov, Yu.S.; Nabivach, V.M.; Mitrikov, V.P., Capillary gas chromatography of alkylquinolines, Zh. Anal. Khim., 62(6), 1987, 1119-1124., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 160 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Buryan, P.; Macak, J.; Triska, J.; Vodicka, L.; Berlizov, Yu.S.; Dmitrikov, V.P.; Nabivach, V.M., Kovats retention indices of alkylquinolines on capillary columns, J. Chromatogr., 391, 1987, 89-96., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 160 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Dmitrikov, V.P.; Nabivach, V.M., Physico-chemical regularities of quinoline bases retention in gas chromatography, Coke Chem. (Engl. Transl.), , 1995, 27-34.) NIST Spectra nist ri
      1955 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 20 m; Column type: Capillary; Start T: 150 C; CAS no: 119653; Active phase: PEG-20M; Carrier gas: N2; Data type: Kovats RI; Authors: Morishita, F.; Morimoto, S.; Kojima, T., Prediction of molecular structures of aza-arenes by retention indices and fluorescence spectra, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 688-692.) NIST Spectra nist ri
    • Retention Index (Lee):

      213.19 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 300 C; CAS no: 119653; Active phase: OV-101; Carrier gas: H2; Data type: Lee RI; Authors: Blanco, C.G.; Blanco, J.; Bermejo, J.; Guillen, M.D., Capillary gas chromatography of some polycyclic aromatic compounds on several stationary phases, J. Chromatogr., 465, 1989, 378-385.) NIST Spectra nist ri
      214 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 119653; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Lee RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      212.1 (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: 15 K/min; Start T: 50 C; End T: 300 C; CAS no: 119653; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Durlak, S.K.; Biswas, P.; Shi, J.; Bernhard, M.J., Characterization of polycyclic aromatic hydrocarbon particulate and gaseous emissions from polystyrene combustion, Environ. Sci. Technol., 32, 1998, 2301-2307.) NIST Spectra nist ri
      214.14 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; CAS no: 119653; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 119653; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20.) NIST Spectra nist ri
      214.68 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 270 C; CAS no: 119653; Active phase: SE-52; Data type: Lee RI; Authors: Hasegawa, K.; Usami, S.; Higashide, A., Analysis of amino polycyclic aromatic hydrocarbons and polycyclic aromatic nitrogen heterocycles, Nippon Kagaku Kaishi, , 1990, 777-788.) NIST Spectra nist ri
      214.41 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 119653; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      214.09 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 119653; Active phase: SE-52; Data type: Lee RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
      215.61 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 12 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 250 C; CAS no: 119653; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.34 um; Data type: Lee RI; Authors: Lee, M.L.; Vassilaros, D.L.; White, C.M.; Novotny, M., Retention Indices for Programmed-Temperature Capillary-Column Gas Chromatography of Polycyclic Aromatic Hydrocarbons, Anal. Chem., 51(6), 1979, 768-773.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1250.7 (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: 119653; 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
      1240 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 119653; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1241.6 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 1.7 K/min; Start T: 82 C; End T: 177 C; CAS no: 119653; Active phase: SE-30; Data type: Normal alkane RI; Authors: Bur'yan, P.; Nabivach, V.M., Investigation of composition of higher heterocnitrogen bases of brown coal tar, Coke Chem. (Engl. Transl.), , 1992, 29-33.) NIST Spectra nist ri
      1268 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 280 C; End time: 30 min; CAS no: 119653; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Wang, S.-F.; Liu, B.-Z.; Sun, K.-J.; Su, Q.-D., Gas chromatographic-mass spectrometric determination of polycyclic aromatic hydrocarbons formed during the pyrolysis of phenylalanine, J. Chromatogr. A, 1025, 2004, 255-261.) NIST Spectra nist ri
      1275.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Description: 70 0C (1 min) ^ 10 0C/min -> 130 0C ^ 6 0C/min -> 260 0C (20 min); CAS no: 119653; Active phase: SE-52; Carrier gas: He; Phase thickness: 0.17 um; Data type: Normal alkane RI; Authors: Onuska, F.I.; Terry, K.A., Identification and quantitative analysis of nigrogen-containing polycyclic aromatic hydrocarbons in sediments, J. Hi. Res. Chromatogr., 12, 1989, 362-367.) NIST Spectra nist ri
      1261.2 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 280 C; CAS no: 119653; Active phase: SE-52; Data type: Normal alkane RI; Authors: Schmitter, J.M.; Ignatiadis, I.; Guiochon, G., Capillary gas chromatography of azaarenes. II. Application to petroleum nitrogen bases, J. Chromatogr., 248, 1982, 203-216.) NIST Spectra nist ri
    • Retention Index (Linear):

      1225.2 (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: 119653; 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
      1255 (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: 2.5 K/min; Start T: 50 C; End T: 200 C; CAS no: 119653; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Dalluge, J.; van Stee, L.L.P.; Xu, X.; Williams, J.; Beens, J.; Vreuls, R.J.J.; Brinkman, U.A.Th., Unravelling the composition of very complex samples by comprehensive gas chromatography coupled to time-of-flight mass spectrometry. Cigarette smoke, J. Chromatogr. A, 974, 2002, 169-184.) NIST Spectra nist ri
      1261 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.26 mm; Column length: 30 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 300 C; End time: 20 min; Start time: 4 min; CAS no: 119653; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 328-334.) NIST Spectra nist ri
      1980 (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: 119653; 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: 1.1±0.1 g/cm3
Boiling Point: 243.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 107.2±0.0 °C
Index of Refraction: 1.642
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.96
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 10.35
ACD/KOC (pH 5.5): 158.52
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.77
ACD/KOC (pH 7.4): 272.33
Polar Surface Area: 13 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 46.7±3.0 dyne/cm
Molar Volume: 116.8±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) =  2.14
    Log Kow (Exper. database match) =  2.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0366  (Modified Grain method)
    MP  (exp database):  26.47 deg C
    BP  (exp database):  243.2 deg C
    VP  (exp database):  7.00E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0724 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1551
       log Kow used: 2.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4520 mg/L (25 deg C)
        Exper. Ref:  PEARLMAN,RS ET AL (1984)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7160.4 mg/L
    Wat Sol (Exper. database match) =  4520.00
       Exper. Ref:  PEARLMAN,RS ET AL (1984)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.88E-007  atm-m3/mole
   Group Method:   4.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.010E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (exp database)
  Log Kaw used:  -4.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6861
   Biowin2 (Non-Linear Model)     :   0.7640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9137  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6614  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3854
   Biowin6 (MITI Non-Linear Model):   0.4104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1681
 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):  9.65 Pa (0.0724 mm Hg)
  Log Koa (Koawin est  ): 6.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-007 
       Octanol/air (Koa) model:  1.05E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-005 
       Mackay model           :  2.49E-005 
       Octanol/air (Koa) model:  8.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.5000 E-12 cm3/molecule-sec
      Half-Life =     1.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.100 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1837
      Log Koc:  3.264 

 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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (expkow database)

 Volatilization from Water:
    Henry LC:  4.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1605  hours   (66.85 days)
    Half-Life from Model Lake :  1.76E+004  hours   (733.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.82            30.2         1000       
   Water     28.6            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.111           3.24e+003    0          
     Persistence Time: 475 hr




                    

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