Home Page Flashcards Octyl butyrate C12H24O2 structure - Flashcards

Octyl butyrate C12H24O2 structure – Flashcards

Flashcard maker : Dennis Jennings

Contents

Experimental Melting Point:
Experimental Boiling Point:
Experimental Flash Point:
Experimental Refraction Index:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₁₂H₂₄O₂
Average mass	200.318 Da
Density	0.9±0.1 g/cm³
Boiling Point	241.9±8.0 °C at 760 mmHg
Flash Point	103.3±0.0 °C
Molar Refractivity	59.4±0.3 cm³
Polarizability	23.6±0.5 10^-24cm³
Surface Tension	29.1±3.0 dyne/cm
Molar Volume	230.1±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  -55.6 °C Jean-Claude Bradley Open Melting Point Dataset 22813
  
  -56 °C (Literature) LabNetwork LN00220936
  
  -55.6 °C FooDB FDB012410
- Experimental Boiling Point:
  
  244 °C Food and Agriculture Organization of the United Nations Octyl n-butyrate
  
  224 °C (Literature) LabNetwork LN00220936
  
  244 °C FooDB FDB012410
- Experimental Flash Point:
  
  218 °C LabNetwork LN00220936
- Experimental Refraction Index:
  
  1.421-1.434 Food and Agriculture Organization of the United Nations Octyl n-butyrate
Miscellaneous
- Appearance:
  
  colourless liquid with a green herbaceous, parsley odour Food and Agriculture Organization of the United Nations Octyl n-butyrate
- Safety:
  
  CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B24978

Gas Chromatography

Retention Index (Kovats):

1381 (estimated with error: 47) NIST Spectra mainlib_280433, replib_53558, replib_150422, replib_229298

1372 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.22 mm; Column length: 15 m; Column type: Capillary; Start T: 200 C; CAS no: 110394; Active phase: OV-101; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Horna, A.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. III. Separation of alkyl halogenopropionates and halogenobutyrates on OV-101, J. Chromatogr., 262, 1983, 316-320., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 110394; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri

1374 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 210 C; Start time: 4 min; CAS no: 110394; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.R.; Buttery, R.G.; Flath, R.A., Volatile constituents of Asian pear (Pyrus serotina), J. Agric. Food Chem., 40, 1992, 1925-1929.) NIST Spectra nist ri

1387 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 110394; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri

1388 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.33 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 110394; Active phase: SE-30; Carrier gas: N2; Data type: Kovats RI; Authors: Haken, J.K.; Korhonen, I.O.O., Gas chromatography of homologous esters. XXVIII. Retention increments of aliphatic C1-C18 n-alkyl esters of butanoic acid and its monochloro derivatives on SE-30 and OV-351 capillary columns, J. Chromatogr., 320, 1985, 325-334.) NIST Spectra nist ri

1370 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 110394; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

1377 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 110394; Active phase: SE-30; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

1622 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 180 C; CAS no: 110394; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

1624 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 2 m; Column type: Packed; Start T: 140 C; CAS no: 110394; Active phase: Carbowax 20M; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Zarazir, D.; Chovin, P.; Guiochon, G., Identification of hydroxylic compounds and their derivatives by gas chromatography, Chromatographia, 3, 1970, 180-195.) NIST Spectra nist ri

Retention Index (Normal Alkane):

1373 (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: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 110394; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110394; 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

1370 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 110394; Active phase: DB-1; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Sonboli, A.; Kanani, M.R.; Yousefzadi, M.; Mojarrad, M., Biological activity and composition of the essential oil of Tetrataenium nephrophyllum (Apiaceae) from Iran, Natural Product Communications, 2(12), 2007, 1249-1252.) NIST Spectra nist ri

1367 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; Start time: 40 min; CAS no: 110394; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Kurkcuoglu, M.; Aytac, Z.; Duman, H., Composition of the essential oils of Zosima absinthifolia (Vent.) Link and Ferula elaeochytris Korovin from Turkey, Flavour Fragr. J., 15, 2000, 371-372.) NIST Spectra nist ri

1382 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 52 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 200 C; End time: 0 min; Start time: 0 min; CAS no: 110394; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Tkachenko, K.G.; Zenkevich, I.G., The Essential Oil of the Flowers of Heracleum antasiaticum Manden, Grown in Russia, J. Essent. Oil Res., 5(2), 1993, 227-228, In original 227-228.) NIST Spectra nist ri

1372 (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: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 110394; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri

1374 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 0 min; Start time: 0 min; CAS no: 110394; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Tkachenko, K.G.; Zenkevich, I.G., Composition of Essential Oils from Fruits of Some Species Heracleum L., Rastitel’nye Resursy (Rus.), , 1987, 87-91, In original 87-91., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 110394; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Sugisawa, H.; Yamamoto, M.; Tamura, H.; Takagi, N., The comparison of volatile components in peel oil from four species of navel orange, Nippon Shokuhin Kogio Gakkaishi, 36(6), 1989, 455-462.) NIST Spectra nist ri

1391 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 280 C; Start time: 1 min; CAS no: 110394; Active phase: RTX-5; Carrier gas: Helium; Phase thickness: 0.20 um; Data type: Normal alkane RI; Authors: Skalicka-Wozniak, K.; Los, R.; Glowniak, K.; Malm, A., Variation of the volatile content of the fruits of Peucedanum alsaticum L., Acta Chromatographica, 20(1), 2008, 119-133.) NIST Spectra nist ri

1611 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 30 C; End T: 210 C; CAS no: 110394; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Itobe, T.; Nishimura, O.; Hamaguchi, T., A new approach to estimate the in-mouth release characteristics of odorants in chewing gum, Food Science and Technology Research, 14(3), 2008, 269-276.) NIST Spectra nist ri

1623 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) =; 4C/min =; 220C (10min) =; 1C/min =; 240C; CAS no: 110394; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121., Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 260 C; End time: 40 min; CAS no: 110394; Active phase: Carbowax 20M; Carrier gas: Helium; Phase thickness: 0.40 um; Data type: Normal alkane RI; Authors: Kafkas, E.; Paydas, S., Evaluation and identification of volatile compounds of some promising strawberry genotypes using HS-SPME technique by GC-MS, World J. Agric. Sci., 3(2), 2007, 191-195.) NIST Spectra nist ri

1597 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110394; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

1615 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 240 C; Start time: 5 min; CAS no: 110394; Active phase: FFAP; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Ducruet, V.; Fournier, N.; Saillard, P.; Feigenbaum, A.; Guichard, E., Influence of packaging on the aroma stability of strawberry syrup during shelf life, J. Agric. Food Chem., 49, 2001, 2290-2297.) NIST Spectra nist ri

1624 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 110394; Active phase: Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Baser, K.H.C.; Ozek, T.; Demirci, B.; Kurkcuoglu, M.; Aytac, Z.; Duman, H., Composition of the essential oils of Zosima absinthifolia (Vent.) Link and Ferula elaeochytris Korovin from Turkey, Flavour Fragr. J., 15, 2000, 371-372.) NIST Spectra nist ri

Retention Index (Linear):

1375 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 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: 110394; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162.) NIST Spectra nist ri

1374 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 70 C; End T: 205 C; CAS no: 110394; Active phase: CP Sil 5 CB; Data type: Linear RI; Authors: Hendriks, H.; Bruins, A.P., A tentative identification of components in the essential oil of Cannabis sativa L. by a combination of gas chromatography negative ion chemical ionization mass spectrometry and retention indices, Biomed. Mass Spectrom., 10(6), 1983, 377-381., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 245 C; End time: 20 min; Start time: 3 min; CAS no: 110394; Active phase: DB-1; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brat, P.; Brillouet, J.-M.; Reynes, M.; Cogat, P.-O.; Olle, D., Free volatile components of passion fruit puree obtained by flash vacuum-expansion, J. Agric. Food Chem., 48, 2000, 6210-6214.) NIST Spectra nist ri

1394 (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: 110394; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Mesa, J.; Munoz, Y.; Marti, M.P.; Marbot, R., Volatile components from mango (Mangifera indica L.) cultivars, J. Agric. Food Chem., 53, 2005, 2213-2223.) NIST Spectra nist ri

1602 (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: 250 C; Start time: 3 min; CAS no: 110394; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) NIST Spectra nist ri

1605 (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: 250 C; Start time: 3 min; CAS no: 110394; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Frohlich, O.; Duque, C.; Schreier, P., Volatile constituents of curuba (Passiflora mollissima) fruit, J. Agric. Food Chem., 37(2), 1989, 421-425.) 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:	241.9±8.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization:	47.9±3.0 kJ/mol
Flash Point:	103.3±0.0 °C
Index of Refraction:	1.430
Molar Refractivity:	59.4±0.3 cm³
#H bond acceptors:	2
#H bond donors:	0
#Freely Rotating Bonds:	10
#Rule of 5 Violations:	0

ACD/LogP:	4.96
ACD/LogD (pH 5.5):	4.76
ACD/BCF (pH 5.5):	2431.71
ACD/KOC (pH 5.5):	9230.63
ACD/LogD (pH 7.4):	4.76
ACD/BCF (pH 7.4):	2431.71
ACD/KOC (pH 7.4):	9230.63
Polar Surface Area:	26 Å²
Polarizability:	23.6±0.5 10^-24cm³
Surface Tension:	29.1±3.0 dyne/cm
Molar Volume:	230.1±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) = 4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 247.73 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0348 (Mean VP of Antoine & Grain methods)
 MP (exp database): -50 deg C
 BP (exp database): 245.4 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 3.517
 log Kow used: 4.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.25E-003 atm-m3/mole
 Group Method: 2.50E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.608E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.79 (KowWin est)
 Log Kaw used: -1.036 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.826
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9348
 Biowin2 (Non-Linear Model) : 0.9977
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1950 (weeks )
 Biowin4 (Primary Survey Model) : 4.0567 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9055
 Biowin6 (MITI Non-Linear Model): 0.9566
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7650
 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): 4.49 Pa (0.0337 mm Hg)
 Log Koa (Koawin est ): 5.826
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6.68E-007 
 Octanol/air (Koa) model: 1.64E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.41E-005 
 Mackay model : 5.34E-005 
 Octanol/air (Koa) model: 1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.8917 E-12 cm3/molecule-sec
 Half-Life = 0.899 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.793 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.88E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 860.1
 Log Koc: 2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.369E-002 L/mol-sec
 Kb Half-Life at pH 8: 338.674 days 
 Kb Half-Life at pH 7: 9.272 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.991 (BCF = 97.86)
 log Kow used: 4.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.0025 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.776 hours
 Half-Life from Model Lake : 138 hours (5.752 days)

 Removal In Wastewater Treatment:
 Total removal: 79.04 percent
 Total biodegradation: 0.47 percent
 Total sludge adsorption: 61.13 percent
 Total to Air: 17.44 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.46 21.6 1000 
 Water 13.7 360 1000 
 Soil 73.9 720 1000 
 Sediment 9.94 3.24e+003 0 
 Persistence Time: 461 hr

Click to predict properties on the Chemicalize site

Octyl butyrate C12H24O2 structure – Flashcards

Experimental Melting Point:

Experimental Boiling Point:

Experimental Flash Point:

Experimental Refraction Index:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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