UNII:300Y7TB8EY C9H12O structure

C9H12O structure
Molecular Formula C9H12O
Average mass 136.191 Da
Density 1.0±0.1 g/cm3
Boiling Point 220.0±0.0 °C at 760 mmHg
Flash Point 85.0±0.0 °C
Molar Refractivity 41.9±0.3 cm3
Polarizability 16.6±0.5 10-24cm3
Surface Tension 37.3±3.0 dyne/cm
Molar Volume 136.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1155 (estimated with error: 41) NIST Spectra mainlib_236134, replib_131779, replib_156542, replib_335301, replib_248809
      1771 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1778 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
      1779 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.23 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 698873; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Toda, H.; Mihara, S.; Umano, K.; Shibamoto, T., Photochemical studies on jasmin oil, J. Agric. Food Chem., 31, 1983, 554-558.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1212 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; CAS no: 698873; Active phase: DB-1; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Hathcock, S.; Bertsch, W., Analysis of volatiles associated with industrial scale processing of expanded polystyrene. Part II: Identification and quantitation, J. Hi. Res. Chromatogr., 16, 1993, 651-659.) 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: 220.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 48.2±3.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.526
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.71
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.81
ACD/KOC (pH 5.5): 251.11
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.81
ACD/KOC (pH 7.4): 251.11
Polar Surface Area: 20 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 136.6±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) = 1.98
 Log Kow (Exper. database match) = 1.97
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 226.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): 4.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0147 (Mean VP of Antoine & Grain methods)
 BP (exp database): 125 @ 25 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5838
 log Kow used: 1.97 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5752.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.83E-007 atm-m3/mole
 Group Method: 2.39E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.512E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.97 (exp database)
 Log Kaw used: -4.805 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.775
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0242
 Biowin2 (Non-Linear Model) : 0.9897
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0053 (weeks )
 Biowin4 (Primary Survey Model) : 3.7171 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4032
 Biowin6 (MITI Non-Linear Model): 0.4984
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3427
 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): 1.81 Pa (0.0136 mm Hg)
 Log Koa (Koawin est ): 6.775
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.65E-006 
 Octanol/air (Koa) model: 1.46E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.98E-005 
 Mackay model : 0.000132 
 Octanol/air (Koa) model: 0.000117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 14.6529 E-12 cm3/molecule-sec
 Half-Life = 0.730 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 8.760 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 9.6E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 44.66
 Log Koc: 1.650 

 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 = 0.167 (BCF = 1.469)
 log Kow used: 1.97 (expkow database)

 Volatilization from Water:
 Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2860 hours (119.2 days)
 Half-Life from Model Lake : 3.13E+004 hours (1304 days)

 Removal In Wastewater Treatment:
 Total removal: 2.23 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.12 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.2 17.5 1000 
 Water 29.7 360 1000 
 Soil 69 720 1000 
 Sediment 0.102 3.24e+003 0 
 Persistence Time: 470 hr




 

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