4-Bromo-1-chloro-4-methylpentane C6H12BrCl structure

C6H12BrCl structure
Molecular Formula C6H12BrCl
Average mass 199.516 Da
Density 1.3±0.1 g/cm3
Boiling Point 187.4±8.0 °C at 760 mmHg
Flash Point 91.9±8.5 °C
Molar Refractivity 42.4±0.3 cm3
Polarizability 16.8±0.5 10-24cm3
Surface Tension 30.1±3.0 dyne/cm
Molar Volume 152.2±3.0 cm3

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

Density: 1.3±0.1 g/cm3
Boiling Point: 187.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 91.9±8.5 °C
Index of Refraction: 1.469
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 112.52
ACD/KOC (pH 5.5): 1023.03
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 112.52
ACD/KOC (pH 7.4): 1023.03
Polar Surface Area: 0 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 152.2±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) = 3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 183.98 (Adapted Stein & Brown method)
 Melting Pt (deg C): -14.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.795 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 26.31
 log Kow used: 3.77 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 72.816 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.23E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.933E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.77 (KowWin est)
 Log Kaw used: -0.299 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.069
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.3111
 Biowin2 (Non-Linear Model) : 0.0004
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.4019 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3412 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4331
 Biowin6 (MITI Non-Linear Model): 0.0628
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7651
 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): 96.4 Pa (0.723 mm Hg)
 Log Koa (Koawin est ): 4.069
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.11E-008 
 Octanol/air (Koa) model: 2.88E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.12E-006 
 Mackay model : 2.49E-006 
 Octanol/air (Koa) model: 2.3E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.2709 E-12 cm3/molecule-sec
 Half-Life = 4.710 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 56.519 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.81E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 328.7
 Log Koc: 2.517 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 4.944E-009 L/mol-sec
 Kb Half-Life at pH 8: 4.442E+006 years 
 Kb Half-Life at pH 7: 4.442E+007 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.206 (BCF = 160.8)
 log Kow used: 3.77 (estimated)

 Volatilization from Water:
 Henry LC: 0.0123 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.509 hours
 Half-Life from Model Lake : 134.9 hours (5.621 days)

 Removal In Wastewater Treatment:
 Total removal: 84.61 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 13.24 percent
 Total to Air: 71.29 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 11.6 113 1000 
 Water 19.6 900 1000 
 Soil 66.1 1.8e+003 1000 
 Sediment 2.69 8.1e+003 0 
 Persistence Time: 404 hr




 

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