(3E)-3,4-Dibromo-3-hexene C6H10Br2 structure

C6H10Br2 structure
Molecular Formula C6H10Br2
Average mass 241.952 Da
Density 1.6±0.1 g/cm3
Boiling Point 204.1±13.0 °C at 760 mmHg
Flash Point 77.7±19.1 °C
Molar Refractivity 45.1±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 33.8±3.0 dyne/cm
Molar Volume 147.2±3.0 cm3

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

Density: 1.6±0.1 g/cm3
Boiling Point: 204.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 77.7±19.1 °C
Index of Refraction: 1.524
Molar Refractivity: 45.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 559.99
ACD/KOC (pH 5.5): 3226.63
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.99
ACD/KOC (pH 7.4): 3226.63
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 33.8±3.0 dyne/cm
Molar Volume: 147.2±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) = 3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 210.52 (Adapted Stein & Brown method)
 Melting Pt (deg C): -9.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.313 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 13.25
 log Kow used: 3.86 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 222.76 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.06E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.520E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.86 (KowWin est)
 Log Kaw used: -0.363 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.223
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5400
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7224 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5694 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2855
 Biowin6 (MITI Non-Linear Model): 0.0093
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.4471
 Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 38.5 Pa (0.289 mm Hg)
 Log Koa (Koawin est ): 4.223
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.79E-008 
 Octanol/air (Koa) model: 4.1E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.81E-006 
 Mackay model : 6.23E-006 
 Octanol/air (Koa) model: 3.28E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 9.6386 E-12 cm3/molecule-sec
 Half-Life = 1.110 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 13.316 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.144917 E-17 cm3/molecule-sec
 Half-Life = 7.908 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 4.52E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 398.9
 Log Koc: 2.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.272 (BCF = 187)
 log Kow used: 3.86 (estimated)

 Volatilization from Water:
 Henry LC: 0.0106 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.673 hours
 Half-Life from Model Lake : 148.7 hours (6.195 days)

 Removal In Wastewater Treatment:
 Total removal: 83.11 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 15.79 percent
 Total to Air: 67.22 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 4.11 23.4 1000 
 Water 17.7 900 1000 
 Soil 75.2 1.8e+003 1000 
 Sediment 3.01 8.1e+003 0 
 Persistence Time: 447 hr




 

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