capillin C12H8O structure

C12H8O structure
Molecular Formula C12H8O
Average mass 168.191 Da
Density 1.1±0.1 g/cm3
Boiling Point 279.8±23.0 °C at 760 mmHg
Flash Point 114.3±17.8 °C
Molar Refractivity 50.8±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 49.7±3.0 dyne/cm
Molar Volume 153.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1461 (estimated with error: 57) NIST Spectra mainlib_107144
    • Retention Index (Normal Alkane):

      1572 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 225 C; CAS no: 495749; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Pala-Paul, R.; Sanz, J.; Conejero, Fco., Seasonal variation in chemical constituents of Santolina rosmarinifolia L. ssp. rosmarinifolia, Biochem. Syst. Ecol., 29, 2001, 663-672., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 240 C; CAS no: 495749; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pala-Paul, J.; Perez-Alonso, M.J.; Velasco-Negueruela, A.; Ramos-Vazquez, P.; Gomez-Contreras, F.; Sanz, J., Essential oil of Santolina rosmarinifolia L. ssp. rosmarinifolia: first isolation of capillene, a diacetylene derivative, Flavour Fragr. J., 14, 1999, 131-134.) 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: 279.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.8±3.0 kJ/mol
Flash Point: 114.3±17.8 °C
Index of Refraction: 1.576
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 370.48
ACD/KOC (pH 5.5): 2400.65
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 370.48
ACD/KOC (pH 7.4): 2400.65
Polar Surface Area: 17 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 153.6±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) = 2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.37 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.70 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000697 (Modified Grain method)
 Subcooled liquid VP: 0.00381 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): 286.4
 log Kow used: 2.74 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 458.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.45E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.386E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.74 (KowWin est)
 Log Kaw used: -4.227 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.967
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8024
 Biowin2 (Non-Linear Model) : 0.8772
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8270 (weeks )
 Biowin4 (Primary Survey Model) : 3.5877 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3710
 Biowin6 (MITI Non-Linear Model): 0.2939
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1057
 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): 0.508 Pa (0.00381 mm Hg)
 Log Koa (Koawin est ): 6.967
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.91E-006 
 Octanol/air (Koa) model: 2.28E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000213 
 Mackay model : 0.000472 
 Octanol/air (Koa) model: 0.000182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.2985 E-12 cm3/molecule-sec
 Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.604 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
 Half-Life = 191.000 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 0.000343 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 560
 Log Koc: 2.748 

 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 = 0.570 (BCF = 3.716)
 log Kow used: 2.74 (estimated)

 Volatilization from Water:
 Henry LC: 1.45E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 525 hours (21.87 days)
 Half-Life from Model Lake : 5836 hours (243.2 days)

 Removal In Wastewater Treatment:
 Total removal: 4.08 percent
 Total biodegradation: 0.11 percent
 Total sludge adsorption: 3.89 percent
 Total to Air: 0.08 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.511 5.2 1000 
 Water 26.1 360 1000 
 Soil 73.1 720 1000 
 Sediment 0.273 3.24e+003 0 
 Persistence Time: 454 hr




 

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