Ethyl 3-bromobutanoate C6H11BrO2 structure

C6H11BrO2 structure
Molecular Formula C6H11BrO2
Average mass 195.054 Da
Density 1.3±0.1 g/cm3
Boiling Point 173.0±13.0 °C at 760 mmHg
Flash Point 90.3±10.2 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 32.4±3.0 dyne/cm
Molar Volume 144.6±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 173.0±13.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 90.3±10.2 °C
Index of Refraction: 1.456
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.03
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.33
ACD/KOC (pH 5.5): 289.99
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.33
ACD/KOC (pH 7.4): 289.99
Polar Surface Area: 26 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 144.6±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) = 2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.44 (Adapted Stein & Brown method)
 Melting Pt (deg C): -17.60 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.817 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 722.3
 log Kow used: 2.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 2000.8 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: 5.87E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.903E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.12 (KowWin est)
 Log Kaw used: -2.714 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.834
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7827
 Biowin2 (Non-Linear Model) : 0.4688
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9373 (weeks )
 Biowin4 (Primary Survey Model) : 3.8307 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6213
 Biowin6 (MITI Non-Linear Model): 0.3972
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0940
 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): 99.1 Pa (0.743 mm Hg)
 Log Koa (Koawin est ): 4.834
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.03E-008 
 Octanol/air (Koa) model: 1.67E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.09E-006 
 Mackay model : 2.42E-006 
 Octanol/air (Koa) model: 1.34E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5256 E-12 cm3/molecule-sec
 Half-Life = 4.235 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 50.821 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.76E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 33.78
 Log Koc: 1.529 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 9.741E-002 L/mol-sec
 Kb Half-Life at pH 8: 82.354 days 
 Kb Half-Life at pH 7: 2.255 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.930 (BCF = 8.504)
 log Kow used: 2.12 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 140.7 hours (5.864 days)
 Half-Life from Model Lake : 1652 hours (68.85 days)

 Removal In Wastewater Treatment:
 Total removal: 2.69 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.27 percent
 Total to Air: 0.33 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.48 102 1000 
 Water 29.4 360 1000 
 Soil 66 720 1000 
 Sediment 0.119 3.24e+003 0 
 Persistence Time: 445 hr




 

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