Ethyl 3-hydroxy-3-methylbutanoate C7H14O3 structure

C7H14O3 structure
Molecular Formula C7H14O3
Average mass 146.184 Da
Density 1.0±0.1 g/cm3
Boiling Point 215.7±13.0 °C at 760 mmHg
Flash Point 83.8±12.6 °C
Molar Refractivity 37.8±0.3 cm3
Polarizability 15.0±0.5 10-24cm3
Surface Tension 32.8±3.0 dyne/cm
Molar Volume 145.1±3.0 cm3
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      976 (estimated with error: 89) NIST Spectra mainlib_191874, replib_105728
    • Retention Index (Normal Alkane):

      929 (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: 4 K/min; Start T: 35 C; End T: 250 C; CAS no: 18267362; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      930 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; CAS no: 18267362; Active phase: HP-1; Data type: Normal alkane RI; Authors: Ong, P.K.C.; Acree, T.E.; Lavin, E.H., Characterization of volatiles in rambutan fruit (Nephelium lappaceum L.), J. Agric. Food Chem., 46(2), 1998, 611-615.) NIST Spectra nist ri
      955 (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: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 18267362; Active phase: SPB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 33(3), 2002, 115-119.) NIST Spectra nist ri
      1400 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 18267362; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Shibamoto, T., Volatile chemicals identified in extracts from newly hybrid citrus, dekopon (Shiranuhi mandarin Suppl. J.), J. Agric. Food Chem., 50, 2002, 5355-5359.) NIST Spectra nist ri
    • Retention Index (Linear):

      926 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 18267362; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 74, 2001, 209-216.) NIST Spectra nist ri
      920 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C (5min) => 2C/min => 200C => 5C/min => 250C (15min); CAS no: 18267362; Active phase: DB-5MS; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Identification of the aroma components of acerola (Malphigia glabra L.): free and bound flavor compounds, Food Chem., 74, 2001, 209-216.) 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: 215.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.6±6.0 kJ/mol
Flash Point: 83.8±12.6 °C
Index of Refraction: 1.434
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.21
ACD/KOC (pH 5.5): 61.34
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 61.34
Polar Surface Area: 47 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 145.1±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) = 0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 189.92 (Adapted Stein & Brown method)
 Melting Pt (deg C): -0.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.135 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 5.705e+004
 log Kow used: 0.76 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 94605 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.99E-008 atm-m3/mole
 Group Method: 5.48E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.552E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.76 (KowWin est)
 Log Kaw used: -6.090 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.850
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6682
 Biowin2 (Non-Linear Model) : 0.9641
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8042 (weeks )
 Biowin4 (Primary Survey Model) : 3.7123 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7886
 Biowin6 (MITI Non-Linear Model): 0.8877
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4870
 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): 16 Pa (0.12 mm Hg)
 Log Koa (Koawin est ): 6.850
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.88E-007 
 Octanol/air (Koa) model: 1.74E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-006 
 Mackay model : 1.5E-005 
 Octanol/air (Koa) model: 0.000139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.9355 E-12 cm3/molecule-sec
 Half-Life = 2.718 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 32.614 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.458
 Log Koc: 0.164 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.825E-003 L/mol-sec
 Kb Half-Life at pH 8: 5.742 years 
 Kb Half-Life at pH 7: 57.424 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.76 (estimated)

 Volatilization from Water:
 Henry LC: 5.48E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.292E+005 hours (5383 days)
 Half-Life from Model Lake : 1.409E+006 hours (5.872E+004 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.122 65.2 1000 
 Water 36.5 360 1000 
 Soil 63.4 720 1000 
 Sediment 0.0703 3.24e+003 0 
 Persistence Time: 588 hr




 

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