1-Bromooctane C8H17Br structure

C8H17Br structure
Molecular Formula C8H17Br
Average mass 193.125 Da
Density 1.1±0.1 g/cm3
Boiling Point 200.9±3.0 °C at 760 mmHg
Flash Point 78.3±0.0 °C
Molar Refractivity 46.8±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 28.8±3.0 dyne/cm
Molar Volume 173.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1113 (estimated with error: 62) NIST Spectra mainlib_187509, replib_113272, replib_154303, replib_107350, replib_8380
      1118 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1119 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 111831; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d’electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1121 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1122 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1124 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1126 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1129 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1130 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1133 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: OV-101; Carrier gas: Helium; Data type: Kovats RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Influence of Relative Amounts of Mixture Components on the Precision of Measurements of Gas Chromatographic Retention Indices, Zh. Anal. Khim. (Rus.), 44(1), 1989, 90-96, In original 90-96.) NIST Spectra nist ri
      1136.2 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.4 m; Column type: Packed; Start T: 130 C; CAS no: 111831; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb; Data type: Kovats RI; Authors: Riedo, F.; Fritz, D.; Tarjan, G.; Kovats, E.Sz., A tailor-made C87 hydrocarbon as a possible non-polar standard stationary phase for gas chromatography, J. Chromatogr., 126, 1976, 63-83.) NIST Spectra nist ri
      1351 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 111831; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1364 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 111831; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1365 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 111831; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D’Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1133 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 111831; Active phase: OV-101; Carrier gas: H2; Data type: Normal alkane RI; Authors: Dimov, N.; Milina, R., Precalculation of gas chromatographic retention indices of linear 1-halogenoalkanes, J. Chromatogr., 463, 1989, 159-164.) NIST Spectra nist ri
      1132.5 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 111831; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri
      1142 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 111831; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
      1132 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 111831; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri
    • Retention Index (Linear):

      1138 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); CAS no: 111831; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1368 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>8C/min=>200(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 111831; Active phase: HP-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1373 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Description: 40C(3min)=>5C/min=>220(1min)=>5C/min=>300C(25min); Heat rate: 5 K/min; Start T: 40 C; End T: 220 C; End time: 30 min; Start time: 3 min; CAS no: 111831; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Peng, C.T., Prediction of retention indices. V. Influence of electronic effects and column polarity on retention index, J. Chromatogr. A, 903, 2000, 117-143.) NIST Spectra nist ri
      1385 (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: 111831; 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: 200.9±3.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.452
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.87
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2662.65
ACD/KOC (pH 5.5): 9849.98
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2662.65
ACD/KOC (pH 7.4): 9849.98
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 28.8±3.0 dyne/cm
Molar Volume: 173.8±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) = 4.61
 Log Kow (Exper. database match) = 4.89
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 190.55 (Adapted Stein & Brown method)
 Melting Pt (deg C): -17.92 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.518 (Mean VP of Antoine & Grain methods)
 MP (exp database): -55 deg C
 BP (exp database): 200 deg C
 VP (exp database): 3.82E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.161
 log Kow used: 4.89 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.67 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.6883 mg/L
 Wat Sol (Exper. database match) = 1.67
 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 : 6.17E-002 atm-m3/mole
 Group Method: 6.43E-002 atm-m3/mole
 Exper Database: 5.81E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.164E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.89 (exp database)
 Log Kaw used: 0.376 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.514
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7179
 Biowin2 (Non-Linear Model) : 0.0884
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0997 (weeks )
 Biowin4 (Primary Survey Model) : 3.8735 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5807
 Biowin6 (MITI Non-Linear Model): 0.3589
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9798
 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): 50.9 Pa (0.382 mm Hg)
 Log Koa (Koawin est ): 4.514
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.89E-008 
 Octanol/air (Koa) model: 8.02E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.13E-006 
 Mackay model : 4.71E-006 
 Octanol/air (Koa) model: 6.41E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8184 E-12 cm3/molecule-sec
 Half-Life = 1.368 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.417 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.42E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.176E-009 L/mol-sec
 Kb Half-Life at pH 8: 6.915E+006 years 
 Kb Half-Life at pH 7: 6.915E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.065 (BCF = 116.2)
 log Kow used: 4.89 (expkow database)

 Volatilization from Water:
 Henry LC: 0.0581 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.432 hours
 Half-Life from Model Lake : 132.2 hours (5.506 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 97.24 percent
 Total biodegradation: 0.19 percent
 Total sludge adsorption: 48.18 percent
 Total to Air: 48.87 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.54 32.8 1000 
 Water 15.3 360 1000 
 Soil 66.3 720 1000 
 Sediment 13.8 3.24e+003 0 
 Persistence Time: 395 hr




 

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