2-Bromo-2,4,4-trimethylpentane C8H17Br structure

C8H17Br structure
Molecular Formula C8H17Br
Average mass 193.125 Da
Density 1.1±0.1 g/cm3
Boiling Point 166.0±8.0 °C at 760 mmHg
Flash Point 41.2±13.6 °C
Molar Refractivity 46.8±0.3 cm3
Polarizability 18.5±0.5 10-24cm3
Surface Tension 26.0±3.0 dyne/cm
Molar Volume 173.9±3.0 cm3

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

Density: 1.1±0.1 g/cm3
Boiling Point: 166.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 41.2±13.6 °C
Index of Refraction: 1.451
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.14
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 345.62
ACD/KOC (pH 5.5): 2284.20
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 345.62
ACD/KOC (pH 7.4): 2284.20
Polar Surface Area: 0 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 173.9±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) = 4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 148.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): -27.89 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.58 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 8.424
 log Kow used: 4.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 6.17E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.683E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.39 (KowWin est)
 Log Kaw used: 0.402 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.988
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2416
 Biowin2 (Non-Linear Model) : 0.0005
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3771 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2976 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4210
 Biowin6 (MITI Non-Linear Model): 0.0927
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1548
 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): 684 Pa (5.13 mm Hg)
 Log Koa (Koawin est ): 3.988
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.39E-009 
 Octanol/air (Koa) model: 2.39E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.58E-007 
 Mackay model : 3.51E-007 
 Octanol/air (Koa) model: 1.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.9227 E-12 cm3/molecule-sec
 Half-Life = 5.563 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 66.757 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 393.3
 Log Koc: 2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.288E-010 L/mol-sec
 Kb Half-Life at pH 8: 4.154E+007 years 
 Kb Half-Life at pH 7: 4.154E+008 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.681 (BCF = 480.2)
 log Kow used: 4.39 (estimated)

 Volatilization from Water:
 Henry LC: 0.0617 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.431 hours
 Half-Life from Model Lake : 132.1 hours (5.506 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.96 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 30.83 percent
 Total to Air: 66.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.4 134 1000 
 Water 19.1 900 1000 
 Soil 57.4 1.8e+003 1000 
 Sediment 11.1 8.1e+003 0 
 Persistence Time: 409 hr




 

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