Ethyl phenyl ether C8H10O structure

C8H10O structure
Molecular Formula C8H10O
Average mass 122.164 Da
Density 0.9±0.1 g/cm3
Boiling Point 169.8±0.0 °C at 760 mmHg
Flash Point 57.2±0.0 °C
Molar Refractivity 37.6±0.3 cm3
Polarizability 14.9±0.5 10-24cm3
Surface Tension 29.9±3.0 dyne/cm
Molar Volume 129.9±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

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  • Gas Chromatography
    • Retention Index (Kovats):

      969 (estimated with error: 68) NIST Spectra mainlib_125421, replib_62358, replib_198038, replib_229502
      971.6 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 80 C; CAS no: 103731; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      973.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 90 C; CAS no: 103731; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      976.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 100 C; CAS no: 103731; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      981.3 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 110 C; CAS no: 103731; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Righezza, M.; Hassani, A.; Meklati, B.Y.; Chretien, J.R., Quantitative structure-retention relationships (QSRR) of congeneric aromatics series studied on phenyl OV phases in gas chromatography, J. Chromatogr. A, 723, 1996, 77-91.) NIST Spectra nist ri
      980.5 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 103731; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      995 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 103731; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 103731; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb A AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Ciszkowski, K.; Krawczyk, W.; Ostrowski, M., Retention Indices of Dimethylbenzamidines and Benzylideneamines on a Non-Polar Column, J. Chromatogr., 330, 1985, 79-85., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 103731; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W AW; Data type: Kovats RI; Authors: Oszczapowicz, J.; Osek, J.; Dolecka, E., Retention indices of dimethylformamidines, dimethylacetamidines and tetramethylguanidines on a non-polar column, J. Chromatogr., 315, 1984, 95-100.) NIST Spectra nist ri
      984 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 103731; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      978.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 103731; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      1032 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 120 C; CAS no: 103731; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
      978.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 103731; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
      980 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.7 m; Column type: Packed; Start T: 130 C; CAS no: 103731; Active phase: Apolane; Data type: Kovats RI; Authors: Dutoit, J., Gas chromatographic retention behaviour of some solutes on structurally similar polar and non-polar stationary phases, J. Chromatogr., 555, 1991, 191-204.) NIST Spectra nist ri
      953 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 100 C; CAS no: 103731; Active phase: Squalane; Carrier gas: H2/N2=3/1; Substrate: Celite; Data type: Kovats RI; Authors: Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 28, 1967, 277-284.) NIST Spectra nist ri
      953.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 100 C; CAS no: 103731; Active phase: Squalane; Carrier gas: H2/N2=3/1; Substrate: Celite; Data type: Kovats RI; Authors: Evans, M.B.; Smith, J.F., Gas chromatography in qualitative analysis. IV. An investigation of the changes in relative rentention data accompanying the oxidation of apolar stationary phases, J. Chromatogr., 28, 1967, 277-284.) NIST Spectra nist ri
      996 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 103731; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1437 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 150 C; CAS no: 103731; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
      1442 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 170 C; CAS no: 103731; Active phase: PEG-20M; Carrier gas: N2; Substrate: Chromosorb W-AW; Data type: Kovats RI; Authors: Tibor, T.; Anna, B., Gazkromatografias retencio es a kemiai szerkezet, I., Magy. Kem. Foly., 77, 1971, 576-587.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      980 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103731; Active phase: OV-101; Data type: Normal alkane RI; Authors: Ebrahimi, P.; Hadjmohammadi, M.R., Simultaneous modeling of the Kovats retention indices on phenyl OV stationary phases with different polarity using MLR and ANN, QSAR Comb. Sci., , 2006, 836-845.) NIST Spectra nist ri
    • Retention Index (Linear):

      970.8 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 8 K/min; Start T: 35 C; End T: 300 C; CAS no: 103731; Active phase: OV-1; Data type: Linear RI; Authors: Gautzsch, R.; Zinn, P., Use of incremental models to estimate the retention indexes of aromatic compounds, Chromatographia, 43(3/4), 1996, 163-176.) NIST Spectra nist ri
      988.8 (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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 2 K/min; Start T: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      991.1 (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: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      992.4 (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: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., 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: 40 C; End T: 310 C; CAS no: 103731; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) 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: 169.8±0.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.0±3.0 kJ/mol
Flash Point: 57.2±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 37.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.36
ACD/BCF (pH 5.5): 36.74
ACD/KOC (pH 5.5): 459.11
ACD/LogD (pH 7.4): 2.36
ACD/BCF (pH 7.4): 36.74
ACD/KOC (pH 7.4): 459.11
Polar Surface Area: 9 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 129.9±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) = 2.57
 Log Kow (Exper. database match) = 2.51
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 170.81 (Adapted Stein & Brown method)
 Melting Pt (deg C): -29.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.58 (Mean VP of Antoine & Grain methods)
 MP (exp database): -29.5 deg C
 BP (exp database): 169.8 deg C
 VP (exp database): 1.53E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 708
 log Kow used: 2.51 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 569 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 286.14 mg/L
 Wat Sol (Exper. database match) = 569.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.23E-004 atm-m3/mole
 Group Method: 5.87E-003 atm-m3/mole
 Exper Database: 4.41E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.587E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.51 (exp database)
 Log Kaw used: -1.744 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.254
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9494
 Biowin2 (Non-Linear Model) : 0.9951
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8931 (weeks )
 Biowin4 (Primary Survey Model) : 3.7535 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6348
 Biowin6 (MITI Non-Linear Model): 0.7976
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7015
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 204 Pa (1.53 mm Hg)
 Log Koa (Koawin est ): 4.254
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.47E-008 
 Octanol/air (Koa) model: 4.41E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.31E-007 
 Mackay model : 1.18E-006 
 Octanol/air (Koa) model: 3.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 27.6774 E-12 cm3/molecule-sec
 Half-Life = 0.386 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.637 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.54E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 217.2
 Log Koc: 2.337 

 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 = 1.233 (BCF = 17.09)
 log Kow used: 2.51 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000441 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2.595 hours
 Half-Life from Model Lake : 121 hours (5.041 days)

 Removal In Wastewater Treatment:
 Total removal: 19.00 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.68 percent
 Total to Air: 16.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.26 9.28 1000 
 Water 25.9 360 1000 
 Soil 71.6 720 1000 
 Sediment 0.183 3.24e+003 0 
 Persistence Time: 298 hr




 

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