4-Methylbenzyl bromide C8H9Br structure

C8H9Br structure
Molecular Formula C8H9Br
Average mass 185.061 Da
Density 1.4±0.1 g/cm3
Boiling Point 225.0±0.0 °C at 760 mmHg
Flash Point 97.8±0.0 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 37.2±3.0 dyne/cm
Molar Volume 135.2±3.0 cm3

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

Density: 1.4±0.1 g/cm3
Boiling Point: 225.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 97.8±0.0 °C
Index of Refraction: 1.560
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.38
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.36
ACD/KOC (pH 5.5): 1111.57
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.36
ACD/KOC (pH 7.4): 1111.57
Polar Surface Area: 0 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 135.2±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) = 3.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 215.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.78 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0992 (Modified Grain method)
 MP (exp database): 35 deg C
 BP (exp database): 220 deg C
 Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 61.08
 log Kow used: 3.43 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 46.351 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.56E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.955E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.43 (KowWin est)
 Log Kaw used: -1.510 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.940
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6679
 Biowin2 (Non-Linear Model) : 0.0297
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7443 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5476 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2770
 Biowin6 (MITI Non-Linear Model): 0.0624
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4343
 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): 16.3 Pa (0.122 mm Hg)
 Log Koa (Koawin est ): 4.940
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.84E-007 
 Octanol/air (Koa) model: 2.14E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.66E-006 
 Mackay model : 1.48E-005 
 Octanol/air (Koa) model: 1.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 3.7023 E-12 cm3/molecule-sec
 Half-Life = 2.889 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 34.668 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 838.6
 Log Koc: 2.924 

 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 = 1.942 (BCF = 87.49)
 log Kow used: 3.43 (estimated)

 Volatilization from Water:
 Henry LC: 0.000756 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.442 hours
 Half-Life from Model Lake : 140.7 hours (5.863 days)

 Removal In Wastewater Treatment:
 Total removal: 32.11 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 10.07 percent
 Total to Air: 21.90 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 3.72 69.3 1000 
 Water 12 900 1000 
 Soil 83.6 1.8e+003 1000 
 Sediment 0.736 8.1e+003 0 
 Persistence Time: 782 hr




 

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