4-Chlorooctane C8H17Cl structure

Flashcard maker : Lewis Edwards

Molecular Formula C8H17Cl
Average mass 148.674 Da
Density 0.9±0.1 g/cm3
Boiling Point 173.4±8.0 °C at 760 mmHg
Flash Point 52.5±16.5 °C
Molar Refractivity 43.9±0.3 cm3
Polarizability 17.4±0.5 10-24cm3
Surface Tension 25.2±3.0 dyne/cm
Molar Volume 172.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Gas Chromatography
    • Retention Index (Kovats):

      957 (estimated with error: 72) NIST Spectra mainlib_114645, replib_60569
      997 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 90 C; CAS no: 999075; Active phase: Apiezon L; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
      1149 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 75 m; Column type: Capillary; Start T: 90 C; CAS no: 999075; Active phase: PEG-20M; Carrier gas: He; Data type: Kovats RI; Authors: Morishita, F.; Terashima, Y.; Ichise, M.; Kojima, T., Prediction of retention indices from molecular structures of chlorinated alkanes, J. Chromatogr. Sci., 21, 1983, 209-213.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      997 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 999075; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 173.4±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 52.5±16.5 °C
Index of Refraction: 1.423
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.51
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1295.30
ACD/KOC (pH 5.5): 5880.76
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1295.30
ACD/KOC (pH 7.4): 5880.76
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 172.4±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) = 4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 154.41 (Adapted Stein & Brown method)
 Melting Pt (deg C): -50.91 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.27 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 12.16
 log Kow used: 4.45 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 18.972 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.96E-002 atm-m3/mole
 Group Method: 8.29E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.261E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.45 (KowWin est)
 Log Kaw used: 0.387 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.063
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6738
 Biowin2 (Non-Linear Model) : 0.7086
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9958 (weeks )
 Biowin4 (Primary Survey Model) : 3.8017 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4681
 Biowin6 (MITI Non-Linear Model): 0.4209
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3087
 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): 397 Pa (2.98 mm Hg)
 Log Koa (Koawin est ): 4.063
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.55E-009 
 Octanol/air (Koa) model: 2.84E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.73E-007 
 Mackay model : 6.04E-007 
 Octanol/air (Koa) model: 2.27E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 5.9877 E-12 cm3/molecule-sec
 Half-Life = 1.786 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.436 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.38E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 820.7
 Log Koc: 2.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.313E-013 L/mol-sec
 Kb Half-Life at pH 8: 9.494E+010 years 
 Kb Half-Life at pH 7: 9.494E+011 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.727 (BCF = 533.4)
 log Kow used: 4.45 (estimated)

 Volatilization from Water:
 Henry LC: 0.0596 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.256 hours
 Half-Life from Model Lake : 115.9 hours (4.831 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.93 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 33.06 percent
 Total to Air: 63.74 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.5 42.9 1000 
 Water 21.2 360 1000 
 Soil 63 720 1000 
 Sediment 7.27 3.24e+003 0 
 Persistence Time: 288 hr




 

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