Butyl bromoacetate C6H11BrO2 structure

C6H11BrO2 structure
Molecular Formula C6H11BrO2
Average mass 195.054 Da
Density 1.4±0.1 g/cm3
Boiling Point 192.7±8.0 °C at 760 mmHg
Flash Point 78.4±11.9 °C
Molar Refractivity 39.4±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 144.2±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1081 (estimated with error: 89) NIST Spectra mainlib_281842, replib_8560
      1067.8 (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: 80 C; CAS no: 18991985; Active phase: OV-101; Carrier gas: N2; Data type: Kovats RI; Authors: Komarek, K.; Hornova, L.; Churacek, J., Glass capillary gas chromatography of homologous series of esters. Separation of homologous series of esters of halogenated carboxylic acids on a glass capillary column with the non-polar stationary silicone phase OV-101, J. Chromatogr., 244, 1982, 142-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1075.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; CAS no: 18991985; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Korhonen, I.O.O., Gas-Liquid Chromatographic Analyses. XXIII. Separation of primary C1-C12 straight-chain alkanols and C1-C12 n-alkyl acetates, monobromoacetates, dibromoacetates and tribromoacetates, J. Chromatogr., 287, 1984, 399-406.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 192.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.9±3.0 kJ/mol
Flash Point: 78.4±11.9 °C
Index of Refraction: 1.458
Molar Refractivity: 39.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.99
ACD/BCF (pH 5.5): 19.18
ACD/KOC (pH 5.5): 288.33
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 19.18
ACD/KOC (pH 7.4): 288.33
Polar Surface Area: 26 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 144.2±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) = 2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.72 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.52 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.446 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 625.1
 log Kow used: 2.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1193.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.73E-005 atm-m3/mole
 Group Method: 9.52E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.831E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.19 (KowWin est)
 Log Kaw used: -2.714 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.904
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8911
 Biowin2 (Non-Linear Model) : 0.8480
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2356 (weeks )
 Biowin4 (Primary Survey Model) : 4.0997 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7704
 Biowin6 (MITI Non-Linear Model): 0.6276
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0737
 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): 54.4 Pa (0.408 mm Hg)
 Log Koa (Koawin est ): 4.904
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.51E-008 
 Octanol/air (Koa) model: 1.97E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.99E-006 
 Mackay model : 4.41E-006 
 Octanol/air (Koa) model: 1.57E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.9590 E-12 cm3/molecule-sec
 Half-Life = 2.702 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 32.420 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.2E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.3
 Log Koc: 1.605 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 8.915E+000 L/mol-sec
 Kb Half-Life at pH 8: 21.597 hours 
 Kb Half-Life at pH 7: 8.999 days 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.986 (BCF = 9.688)
 log Kow used: 2.19 (estimated)

 Volatilization from Water:
 Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 10.01 hours
 Half-Life from Model Lake : 226.4 hours (9.432 days)

 Removal In Wastewater Treatment:
 Total removal: 7.03 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.28 percent
 Total to Air: 4.65 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.88 64.8 1000 
 Water 27.6 360 1000 
 Soil 66.4 720 1000 
 Sediment 0.122 3.24e+003 0 
 Persistence Time: 376 hr




 

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