UNII:WU4KME5B3X C10H14O structure

C10H14O structure
Molecular Formula C10H14O
Average mass 150.218 Da
Density 1.0±0.1 g/cm3
Boiling Point 241.0±0.0 °C at 760 mmHg
Flash Point 107.4±8.2 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 35.5±3.0 dyne/cm
Molar Volume 154.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1248 (estimated with error: 70) NIST Spectra mainlib_228825, replib_135438, replib_21451, replib_4644, replib_156207
      1265 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 320 C; CAS no: 99718; Active phase: SE-30; Data type: Kovats RI; Authors: Medvedovskaya, I.I.; Tikhomirova, S.V.; Krasavina, T.D.; Gubkina, L.N., Comparison of results of chromatographic identification of complex mixtures of organic compounds, Proc. Omsk. Univ., 4, 1997, 34-36.) NIST Spectra nist ri
      1293 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 99718; Active phase: PS-255; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Engewald, W.; Billing, U.; Topalova, I.; Petsev, N., Structure-retention correlations of alkylphenols in gas-liquid and gas-solid chromatography, J. Chromatogr., 446, 1988, 71-77.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1285 (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: 99718; 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
    • Retention Index (Linear):

      1313.7 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>1C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1315.3 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>2C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1317.9 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Description: 60C(2min) =>30C/min =>100C=>4C/min =>; CAS no: 99718; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Mjos, S.A.; Meier, S.; Boitsov, S., Alkylphenol retention indices, J. Chromatogr. A, 1123, 2006, 98-105.) NIST Spectra nist ri
      1279 (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: 310 C; End time: 20 min; Start time: 1 min; CAS no: 99718; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of ‘Kensington Pride’ mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) 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: 241.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 107.4±8.2 °C
Index of Refraction: 1.520
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.28
ACD/KOC (pH 5.5): 1490.01
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 189.91
ACD/KOC (pH 7.4): 1487.16
Polar Surface Area: 20 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 154.4±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) = 3.46
 Log Kow (Exper. database match) = 3.08
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 236.93 (Adapted Stein & Brown method)
 Melting Pt (deg C): 38.56 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00838 (Modified Grain method)
 MP (exp database): 61.5 deg C
 BP (exp database): 241 deg C
 VP (exp database): 3.72E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0854 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 674.2
 log Kow used: 3.08 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 960 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 895.99 mg/L
 Wat Sol (Exper. database match) = 960.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.45E-006 atm-m3/mole
 Group Method: 2.13E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.457E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.08 (exp database)
 Log Kaw used: -4.227 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.307
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8465
 Biowin2 (Non-Linear Model) : 0.9138
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8487 (weeks )
 Biowin4 (Primary Survey Model) : 3.6022 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4028
 Biowin6 (MITI Non-Linear Model): 0.4722
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3206
 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): 11.4 Pa (0.0854 mm Hg)
 Log Koa (Koawin est ): 7.307
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.63E-007 
 Octanol/air (Koa) model: 4.98E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.52E-006 
 Mackay model : 2.11E-005 
 Octanol/air (Koa) model: 0.000398 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 44.1147 E-12 cm3/molecule-sec
 Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.910 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2557
 Log Koc: 3.408 

 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 = 1.672 (BCF = 46.95)
 log Kow used: 3.08 (expkow database)

 Volatilization from Water:
 Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 338.1 hours (14.09 days)
 Half-Life from Model Lake : 3792 hours (158 days)

 Removal In Wastewater Treatment:
 Total removal: 6.54 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.30 percent
 Total to Air: 0.11 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.559 5.82 1000 
 Water 25.1 360 1000 
 Soil 73.8 720 1000 
 Sediment 0.488 3.24e+003 0 
 Persistence Time: 461 hr




 

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