(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

Click to predict properties on the Chemicalize site

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