1,3,5-HEXATRIENE C6H8 structure

C6H8 structure
Molecular Formula C6H8
Average mass 80.128 Da
Density 0.7±0.1 g/cm3
Boiling Point 78.2±0.0 °C at 760 mmHg
Flash Point 38.3±0.0 °C
Molar Refractivity 29.4±0.3 cm3
Polarizability 11.6±0.5 10-24cm3
Surface Tension 20.2±3.0 dyne/cm
Molar Volume 111.4±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      647 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 80 C; CAS no: 2235123; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
      648 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.5 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 2235123; Active phase: SE-30; Data type: Kovats RI; Authors: Bredael, P., Retention indices of hydrocarbons on SE-30, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 5, 1982, 325-328.) NIST Spectra nist ri
    • Retention Index (Linear):

      629 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 2235123; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 78.2±0.0 °C at 760 mmHg
Vapour Pressure: 103.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±0.8 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.440
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.14
ACD/KOC (pH 5.5): 532.06
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.14
ACD/KOC (pH 7.4): 532.06
Polar Surface Area: 0 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 20.2±3.0 dyne/cm
Molar Volume: 111.4±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) = 2.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 75.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -96.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 104 (Mean VP of Antoine & Grain methods)
 MP (exp database): -12 deg C
 BP (exp database): 78 deg C
 VP (exp database): 8.99E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 154.2
 log Kow used: 2.80 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 545.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.84E-002 atm-m3/mole
 Group Method: 3.08E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.111E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.80 (KowWin est)
 Log Kaw used: 0.605 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.195
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7094
 Biowin2 (Non-Linear Model) : 0.8666
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0221 (weeks )
 Biowin4 (Primary Survey Model) : 3.7321 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5233
 Biowin6 (MITI Non-Linear Model): 0.6084
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2479
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.4367
 BioHC Half-Life (days) : 2.7331

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.2E+004 Pa (89.9 mm Hg)
 Log Koa (Koawin est ): 2.195
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.5E-010 
 Octanol/air (Koa) model: 3.85E-011 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.04E-009 
 Mackay model : 2E-008 
 Octanol/air (Koa) model: 3.08E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 111.6050 E-12 cm3/molecule-sec
 Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.150 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
 Half-Life = 1.163 Days (at 7E11 mol/cm3)
 Half-Life = 27.923 Hrs
 Fraction sorbed to airborne particulates (phi): 1.45E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 149
 Log Koc: 2.173 

 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 = 1.456 (BCF = 28.59)
 log Kow used: 2.80 (estimated)

 Volatilization from Water:
 Henry LC: 0.0308 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 0.9305 hours (55.83 min)
 Half-Life from Model Lake : 85.21 hours (3.55 days)

 Removal In Wastewater Treatment:
 Total removal: 92.36 percent
 Total biodegradation: 0.03 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 90.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.95 2.15 1000 
 Water 75.4 360 1000 
 Soil 20.8 720 1000 
 Sediment 0.875 3.24e+003 0 
 Persistence Time: 81.9 hr




 

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