UNII:FGG7G355MX C7H14O3 structure

C7H14O3 structure
Molecular Formula C7H14O3
Average mass 146.184 Da
Density 1.0±0.1 g/cm3
Boiling Point 169.2±8.0 °C at 760 mmHg
Flash Point 55.3±6.9 °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
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      902 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 77703; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      1299 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 77703; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
      1303 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; End time: 10 min; Start time: 3 min; CAS no: 77703; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Parada, F.; Duque, C.; Fujimoto, Y., Free and bound volatile composition and characterization of some glucoconjugates as aroma precursors in Melon de olor fruit pulp (Sicana odorifera), J. Agric. Food Chem., 48, 2000, 6200-6204.) NIST Spectra nist ri
    • Retention Index (Linear):

      910 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 77703; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1280 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 K/min -> 220 0C ^ 5 K/min -> 250 0C (15 min); CAS no: 77703; Active phase: DB-Wax; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Boulanger, R.; Crouzet, J., Free and bound flavour components of Amazonian fruits: 2. cupuacu volatile compounds, Flavour Fragr. J., 15, 2000, 251-257.) NIST Spectra nist ri
      1301 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 10 min; CAS no: 77703; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shoji, A.; Shibamoto, T., Volatile constituents of green and ripened pineapple (Aanas comosus [L.] Merr.), J. Agric. Food Chem., 40(4), 1992, 599-603.) 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: 169.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.2±6.0 kJ/mol
Flash Point: 55.3±6.9 °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: 0.69
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 4.41
ACD/KOC (pH 5.5): 100.67
ACD/LogD (pH 7.4): 1.15
ACD/BCF (pH 7.4): 4.41
ACD/KOC (pH 7.4): 100.67
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 : 8.49E-005 atm-m3/mole
 Group Method: Incomplete
 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: -2.460 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.220
 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 ): 3.220
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.88E-007 
 Octanol/air (Koa) model: 4.07E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.77E-006 
 Mackay model : 1.5E-005 
 Octanol/air (Koa) model: 3.26E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.0350 E-12 cm3/molecule-sec
 Half-Life = 1.772 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 21.268 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 : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
 Kb Half-Life at pH 8: 3.759 years 
 Kb Half-Life at pH 7: 37.592 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: 8.49E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.572 hours
 Half-Life from Model Lake : 205.8 hours (8.575 days)

 Removal In Wastewater Treatment:
 Total removal: 6.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.71 percent
 Total to Air: 4.23 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 7.82 42.5 1000 
 Water 45.8 360 1000 
 Soil 46.3 720 1000 
 Sediment 0.0883 3.24e+003 0 
 Persistence Time: 260 hr




 

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