Retene C18H18 structure

C18H18 structure
Molecular Formula C18H18
Average mass 234.335 Da
Density 1.0±0.1 g/cm3
Boiling Point 392.0±0.0 °C at 760 mmHg
Flash Point 177.8±13.7 °C
Molar Refractivity 80.9±0.3 cm3
Polarizability 32.1±0.5 10-24cm3
Surface Tension 41.2±3.0 dyne/cm
Molar Volume 224.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      beige flakes Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2144 (estimated with error: 55) NIST Spectra mainlib_27675, replib_243807, replib_291145, replib_293170
    • Retention Index (Lee):

      358.22 (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: 3 K/min; Start T: 40 C; End T: 300 C; CAS no: 483658; Active phase: HP-1MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bastow, T.P.; Singh, R.K.; van Aarssen, B.G.K.; Alexander, R.; Kagi, R.I., 2-Methylretene in sedimentary material: a new higher plant biomarker, Org. Geochem., 32, 2001, 1211-1217.) NIST Spectra nist ri
      368.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: OV-101; Data type: Lee RI; Authors: Tucminen, A.; Wickstrom, K.; Pyysalo, H., Determination of Polycyclic Aromatic Compounds by GLC-Selected Ion Monitoring (SIM) Technique, J. Hi. Res. Chromatogr. & Chromatogr. Comm., , 1986, 469-471.) NIST Spectra nist ri
      367.31 (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: 6 K/min; Start T: 50 C; End T: 310 C; End time: 10 min; Start time: 1.5 min; CAS no: 483658; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Pedersen, D.U.; Durant, J.L.; Taghizadeh, K.; Hemond, H.F.; Lafleur, A.L.; Cass, G.R., Human cell mutagenes in respirable airborne particles from the Northeastern United States. 2. Quantification of mutagenes and other organic compounds., Environ. Sci. Technol., 39(24), 2005, 9547-9560.) NIST Spectra nist ri
      355.93 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 300 C; CAS no: 483658; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bastow, T.P.; Singh, R.K.; van Aarssen, B.G.K.; Alexander, R.; Kagi, R.I., 2-Methylretene in sedimentary material: a new higher plant biomarker, Org. Geochem., 32, 2001, 1211-1217.) NIST Spectra nist ri
      368.22 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 483658; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri
      365.96 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      368.67 (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: 483658; 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., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 483658; Active phase: SE-52; Data type: Lee RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2220.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 483658; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri
    • Retention Index (Linear):

      2176 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 33.3 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 483658; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Beernaert, H., Gas Chromatographic Analysis of Polyclylic Aromatic Hydrocarbons, J. Chromatogr., 173, 1979, 109-118.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 392.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 61.7±0.8 kJ/mol
Flash Point: 177.8±13.7 °C
Index of Refraction: 1.642
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19313.86
ACD/KOC (pH 5.5): 40682.88
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19313.86
ACD/KOC (pH 7.4): 40682.88
Polar Surface Area: 0 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 224.0±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) = 6.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 367.71 (Adapted Stein & Brown method)
 Melting Pt (deg C): 117.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.64E-006 (Modified Grain method)
 MP (exp database): 101 deg C
 BP (exp database): 390 deg C
 Subcooled liquid VP: 1.45E-005 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): 0.00848
 log Kow used: 6.35 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.015853 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.10E-004 atm-m3/mole
 Group Method: 6.29E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 9.599E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.35 (KowWin est)
 Log Kaw used: -2.347 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.697
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7453
 Biowin2 (Non-Linear Model) : 0.6975
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5316 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3726 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1132
 Biowin6 (MITI Non-Linear Model): 0.0648
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5396
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.7483
 BioHC Half-Life (days) : 56.0186

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00193 Pa (1.45E-005 mm Hg)
 Log Koa (Koawin est ): 8.697
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00155 
 Octanol/air (Koa) model: 0.000122 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0531 
 Mackay model : 0.11 
 Octanol/air (Koa) model: 0.00968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 41.7052 E-12 cm3/molecule-sec
 Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.078 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0818 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.701E+005
 Log Koc: 5.231 

 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 = 4.188 (BCF = 1.542e+004)
 log Kow used: 6.35 (estimated)

 Volatilization from Water:
 Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 15.81 hours
 Half-Life from Model Lake : 300.8 hours (12.54 days)

 Removal In Wastewater Treatment:
 Total removal: 93.19 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.39 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.105 6.16 1000 
 Water 2.92 900 1000 
 Soil 32.7 1.8e+003 1000 
 Sediment 64.2 8.1e+003 0 
 Persistence Time: 2.67e+003 hr




 

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