phenalene C13H10 structure

C13H10 structure
Molecular Formula C13H10
Average mass 166.219 Da
Density 1.1±0.1 g/cm3
Boiling Point 316.4±17.0 °C at 760 mmHg
Flash Point 150.7±11.7 °C
Molar Refractivity 55.9±0.3 cm3
Polarizability 22.1±0.5 10-24cm3
Surface Tension 50.3±3.0 dyne/cm
Molar Volume 145.9±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1580 (estimated with error: 55) NIST Spectra mainlib_33161
    • Retention Index (Lee):

      267.8 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 203805; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      268 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 203805; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 203805; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Wang, G.; Hou, Z.; Sun, Y.; Liu, Y.; Xie, B.; Liu, S., Investigation of pyrolysis behavior of fenoxycarb using PY-GC-MS assisted with chemometric methods, Chem. Anal., 52, 2007, 141-156.) NIST Spectra nist ri
      267.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 203805; Active phase: DB-5MS; Data type: Lee RI; Authors: Aracil, I.; Font, R.; Conesa, J.A., Semivolatile and volatile compounds from the pyrolysis and combustion of polyvinyl chloride, J. Anal. Appl. Pyrolysis, 74, 2005, 465-478.) NIST Spectra nist ri
      266.8 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 8 0C/min -> 120 0C (3 min) ^ 10 0C/min -> 230 0C; CAS no: 203805; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Cheng, D.-X.; Liu, B.-X.; Sun, Y.-A.; Xie, B.; Zhang, H.-L., rapid analysis of pyrolysis products of cholesterol by GC-MS assited with boiling point – Lee retention index, journal of Instrumental Analysis – Fenxi ceshi xuebao, 24(6), 2005, 85-88.) NIST Spectra nist ri
      258.62 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60C(2min)=>15C/min=>180C=>5C/min=>280C(5min); CAS no: 203805; Active phase: LM-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Re-Poppi, N.; Santiago-Silva, M.R., Identification of polycyclic aromatic hydrocarbons and methoxylated phenols in wood smoke emitted during production of charcoal, Chromatographia, 55(7/8), 2002, 475-481.) NIST Spectra nist ri
      266.9 (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: 4 K/min; Start T: 50 C; End T: 280 C; End time: 20 min; Start time: 2 min; CAS no: 203805; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Piao, M.; Chu, S.; Zheng, M.; Xu, X., Characterization of the combustion products of polyethylene, Chemosphere, 39(9), 1999, 1497-1512.) 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: 316.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 53.5±0.8 kJ/mol
Flash Point: 150.7±11.7 °C
Index of Refraction: 1.692
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 4.30
ACD/BCF (pH 5.5): 1083.96
ACD/KOC (pH 5.5): 5176.81
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1083.96
ACD/KOC (pH 7.4): 5176.81
Polar Surface Area: 0 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 145.9±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) = 4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 291.95 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00131 (Modified Grain method)
 Subcooled liquid VP: 0.00299 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.8235
 log Kow used: 4.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.55E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.479E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.43 (KowWin est)
 Log Kaw used: -2.198 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.628
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7231
 Biowin2 (Non-Linear Model) : 0.7730
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7570 (weeks )
 Biowin4 (Primary Survey Model) : 3.5394 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2236
 Biowin6 (MITI Non-Linear Model): 0.1652
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0053
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6646
 BioHC Half-Life (days) : 46.1907

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.399 Pa (0.00299 mm Hg)
 Log Koa (Koawin est ): 6.628
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.53E-006 
 Octanol/air (Koa) model: 1.04E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000272 
 Mackay model : 0.000602 
 Octanol/air (Koa) model: 8.34E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 92.6673 E-12 cm3/molecule-sec
 Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.385 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
 Half-Life = 0.084 Days (at 7E11 mol/cm3)
 Half-Life = 2.015 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000437 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.129E+004
 Log Koc: 4.053 

 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 = 2.709 (BCF = 511.7)
 log Kow used: 4.43 (estimated)

 Volatilization from Water:
 Henry LC: 0.000155 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 6.186 hours
 Half-Life from Model Lake : 175.6 hours (7.316 days)

 Removal In Wastewater Treatment:
 Total removal: 54.53 percent
 Total biodegradation: 0.48 percent
 Total sludge adsorption: 50.76 percent
 Total to Air: 3.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.15 1.17 1000 
 Water 18.4 360 1000 
 Soil 75.4 720 1000 
 Sediment 6.04 3.24e+003 0 
 Persistence Time: 458 hr




 

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