Heptyl formate C8H16O2 structure

C8H16O2 structure
Molecular Formula C8H16O2
Average mass 144.211 Da
Density 0.9±0.1 g/cm3
Boiling Point 178.2±3.0 °C at 760 mmHg
Flash Point 60.0±0.0 °C
Molar Refractivity 41.0±0.3 cm3
Polarizability 16.3±0.5 10-24cm3
Surface Tension 28.3±3.0 dyne/cm
Molar Volume 164.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with a fruity, floral, orris-rose odour Food and Agriculture Organization of the United Nations Heptyl formate
  • Gas Chromatography
    • Retention Index (Kovats):

      1081 (estimated with error: 89) NIST Spectra mainlib_133421, replib_4080, replib_368254
    • Retention Index (Normal Alkane):

      1012 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 112232; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1357 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 180 C; End time: 20 min; Start time: 5 min; CAS no: 112232; Active phase: RTX-Wax; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Galindo-Cuspinera, V.; Lubran, M.B.; Rankin, S.A., Comparison of volatile compounds in water- and oil-soluble annatto (Bixa orellana L.) extracts, J. Agric. Food Chem., 50, 2002, 2010-2015.) NIST Spectra nist ri
    • Retention Index (Linear):

      1039 (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: 15 K/min; Start T: 60 C; End T: 270 C; End time: 15 min; CAS no: 112232; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zaikin, V.G., Personal communication: Retention indices measured during 2010, 2010.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 178.2±3.0 °C at 760 mmHg
Vapour Pressure: 1.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction: 1.414
Molar Refractivity: 41.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 166.28
ACD/KOC (pH 5.5): 1352.98
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 166.28
ACD/KOC (pH 7.4): 1352.98
Polar Surface Area: 26 Å2
Polarizability: 16.3±0.5 10-24cm3
Surface Tension: 28.3±3.0 dyne/cm
Molar Volume: 164.3±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) = 2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 172.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): -23.88 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.06 (Mean VP of Antoine & Grain methods)
 BP (exp database): 178.1 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 344.7
 log Kow used: 2.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 275.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.31E-003 atm-m3/mole
 Group Method: 1.54E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.835E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.77 (KowWin est)
 Log Kaw used: -1.271 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.041
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9615
 Biowin2 (Non-Linear Model) : 0.9990
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3190 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.1377 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9237
 Biowin6 (MITI Non-Linear Model): 0.9679
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7666
 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): 128 Pa (0.962 mm Hg)
 Log Koa (Koawin est ): 4.041
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.34E-008 
 Octanol/air (Koa) model: 2.7E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 8.45E-007 
 Mackay model : 1.87E-006 
 Octanol/air (Koa) model: 2.16E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 8.8064 E-12 cm3/molecule-sec
 Half-Life = 1.215 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 14.575 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.36E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 84.64
 Log Koc: 1.928 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec
 Kb Half-Life at pH 8: 15.304 hours 
 Kb Half-Life at pH 7: 6.376 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.435 (BCF = 27.21)
 log Kow used: 2.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.682 hours
 Half-Life from Model Lake : 119 hours (4.96 days)

 Removal In Wastewater Treatment:
 Total removal: 40.66 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 3.10 percent
 Total to Air: 37.48 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 8.83 29.2 1000 
 Water 27.3 208 1000 
 Soil 63.6 416 1000 
 Sediment 0.24 1.87e+003 0 
 Persistence Time: 191 hr




 

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