UNII:OZ464RW03R C9H14O2 structure

C9H14O2 structure
Molecular Formula C9H14O2
Average mass 154.206 Da
Density 1.0±0.1 g/cm3
Boiling Point 269.4±9.0 °C at 760 mmHg
Flash Point 107.1±16.1 °C
Molar Refractivity 43.0±0.3 cm3
Polarizability 17.1±0.5 10-24cm3
Surface Tension 31.8±3.0 dyne/cm
Molar Volume 156.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1345 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>5C/min =>100C =>10C/min =>190C =>30C/min => 250C(1min); CAS no: 21963268; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Beaulieu J.C.; Lea J.M., Characterization and semiquantitative analysis of volatiles in seedless watermelon varieties using solid-phase microextraction, J. Agric. Food Chem., 54, 2006, 7789-7793.) NIST Spectra nist ri
      1394 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C => 40C/min =>60C (1min) =>6C/min => 250C; CAS no: 21963268; Active phase: SE-54; Carrier gas: He; Data type: Normal alkane RI; Authors: Lizarraga-Guerra, R.; Guth, H.; Lopez, M.G., Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples, J. Agric. Food Chem., 45, 1997, 1329-1332.) NIST Spectra nist ri
      2052 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35C => 40C/min =>60C (1min) =>6C/min => 250C; CAS no: 21963268; Active phase: DB-FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Lizarraga-Guerra, R.; Guth, H.; Lopez, M.G., Identification of the most potent odorants in huitlacoche (Ustilago maydis) and austern pilzen (Pleurotus sp.) by aroma extract dilution analysis and static head-space samples, J. Agric. Food Chem., 45, 1997, 1329-1332.) NIST Spectra nist ri
    • Retention Index (Linear):

      1358 (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: 3 K/min; Start T: 50 C; End T: 220 C; End time: 20 min; CAS no: 21963268; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Xian Q.; Chen H.; Zou H.; Yin D., Chemical composition of essential oils of two submerged macrophytes, Ceratophyllum demersum L. and Vallisneria spiralis L., Flavour Fragr. J., 21, 2006, 524-526.) 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: 269.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 107.1±16.1 °C
Index of Refraction: 1.461
Molar Refractivity: 43.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.15
ACD/KOC (pH 5.5): 557.23
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.15
ACD/KOC (pH 7.4): 557.23
Polar Surface Area: 26 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 156.6±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) = 1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 267.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0105 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1871
 log Kow used: 1.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 193.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.98E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.86 (KowWin est)
 Log Kaw used: -2.092 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.952
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9567
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1233 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8200
 Biowin6 (MITI Non-Linear Model): 0.8989
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6070
 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): 1.43 Pa (0.0107 mm Hg)
 Log Koa (Koawin est ): 3.952
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.1E-006 
 Octanol/air (Koa) model: 2.2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.59E-005 
 Mackay model : 0.000168 
 Octanol/air (Koa) model: 1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2787 E-12 cm3/molecule-sec
 Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.658 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.1
 Log Koc: 2.146 

 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 = 0.733 (BCF = 5.408)
 log Kow used: 1.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.000198 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.939 hours
 Half-Life from Model Lake : 158 hours (6.584 days)

 Removal In Wastewater Treatment:
 Total removal: 10.70 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 8.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 8.59 1000 
 Water 34.5 208 1000 
 Soil 62.5 416 1000 
 Sediment 0.0971 1.87e+003 0 
 Persistence Time: 194 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 267.68 (Adapted Stein & Brown method)
 Melting Pt (deg C): 10.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0105 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1871
 log Kow used: 1.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 193.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.98E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.139E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.86 (KowWin est)
 Log Kaw used: -2.092 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.952
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9567
 Biowin2 (Non-Linear Model) : 0.9988
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2969 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1233 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8200
 Biowin6 (MITI Non-Linear Model): 0.8989
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6070
 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): 1.43 Pa (0.0107 mm Hg)
 Log Koa (Koawin est ): 3.952
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.1E-006 
 Octanol/air (Koa) model: 2.2E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.59E-005 
 Mackay model : 0.000168 
 Octanol/air (Koa) model: 1.76E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 19.2787 E-12 cm3/molecule-sec
 Half-Life = 0.555 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.658 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
 Half-Life = 1.007 Days (at 7E11 mol/cm3)
 Half-Life = 24.179 Hrs
 Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 140.1
 Log Koc: 2.146 

 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 = 0.733 (BCF = 5.408)
 log Kow used: 1.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.000198 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 4.939 hours
 Half-Life from Model Lake : 158 hours (6.584 days)

 Removal In Wastewater Treatment:
 Total removal: 10.70 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.90 percent
 Total to Air: 8.72 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.89 8.59 1000 
 Water 34.5 208 1000 
 Soil 62.5 416 1000 
 Sediment 0.0971 1.87e+003 0 
 Persistence Time: 194 hr




 

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