1-Ethyl-2-methoxybenzene C9H12O structure

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 0.9±0.1 g/cm3
Boiling Point 178.6±9.0 °C at 760 mmHg
Flash Point 60.6±4.9 °C
Molar Refractivity 42.5±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 29.4±3.0 dyne/cm
Molar Volume 146.3±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1082 (estimated with error: 68) NIST Spectra mainlib_333442
      1070 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 100 C; CAS no: 14804321; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1086 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 14804321; Active phase: Apiezon L; Substrate: Chromatone N AW DNCS; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1060 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 14804321; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1092.9 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 14804321; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D’Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) NIST Spectra nist ri
    • Retention Index (Linear):

      1092 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 14804321; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret’yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) 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: 178.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 60.6±4.9 °C
Index of Refraction: 1.493
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 105.54
ACD/KOC (pH 5.5): 977.19
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 105.54
ACD/KOC (pH 7.4): 977.19
Polar Surface Area: 9 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 146.3±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) = 3.11
 Log Kow (Exper. database match) = 3.18
 Exper. Ref: Nakagawa,Y et al. (1992)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 191.54 (Adapted Stein & Brown method)
 Melting Pt (deg C): -11.31 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.686 (Mean VP of Antoine & Grain methods)
 BP (exp database): 187 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 167.1
 log Kow used: 3.18 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 95.154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.67E-004 atm-m3/mole
 Group Method: 7.22E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.357E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.18 (exp database)
 Log Kaw used: -1.719 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.899
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8693
 Biowin2 (Non-Linear Model) : 0.9802
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7652 (weeks )
 Biowin4 (Primary Survey Model) : 3.6598 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4802
 Biowin6 (MITI Non-Linear Model): 0.5772
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3514
 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): 83.2 Pa (0.624 mm Hg)
 Log Koa (Koawin est ): 4.899
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.61E-008 
 Octanol/air (Koa) model: 1.95E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.3E-006 
 Mackay model : 2.88E-006 
 Octanol/air (Koa) model: 1.56E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 28.1296 E-12 cm3/molecule-sec
 Half-Life = 0.380 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.563 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 376.3
 Log Koc: 2.575 

 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 = 1.749 (BCF = 56.05)
 log Kow used: 3.18 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00722 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.286 hours
 Half-Life from Model Lake : 111.9 hours (4.662 days)

 Removal In Wastewater Treatment:
 Total removal: 74.88 percent
 Total biodegradation: 0.06 percent
 Total sludge adsorption: 4.63 percent
 Total to Air: 70.19 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.39 9.12 1000 
 Water 33.6 360 1000 
 Soil 61.3 720 1000 
 Sediment 0.789 3.24e+003 0 
 Persistence Time: 187 hr




 

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