8-Bromo-7-methyl-2-octyne C9H15Br structure

C9H15Br structure
Molecular Formula C9H15Br
Average mass 203.119 Da
Density 1.2±0.1 g/cm3
Boiling Point 217.7±23.0 °C at 760 mmHg
Flash Point 84.3±17.0 °C
Molar Refractivity 49.4±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 33.3±3.0 dyne/cm
Molar Volume 174.0±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 217.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 84.3±17.0 °C
Index of Refraction: 1.480
Molar Refractivity: 49.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.32
ACD/KOC (pH 5.5): 1936.00
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.32
ACD/KOC (pH 7.4): 1936.00
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 174.0±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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 212.79 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.234 (Modified Grain method)
Subcooled liquid VP: 0.26 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): 8.694
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12.681 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.11E-003 atm-m3/mole
Group Method: 9.09E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.193E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -0.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6047
Biowin2 (Non-Linear Model) : 0.0131
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7792 (weeks )
Biowin4 (Primary Survey Model) : 3.5901 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3524
Biowin6 (MITI Non-Linear Model): 0.0964
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9741
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): 34.7 Pa (0.26 mm Hg)
Log Koa (Koawin est ): 5.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-008 
Octanol/air (Koa) model: 2.45E-008 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-006 
Mackay model : 6.92E-006 
Octanol/air (Koa) model: 1.96E-006 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.6975 E-12 cm3/molecule-sec
Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.925 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi): 5.02E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1514
Log Koc: 3.180 
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 = 2.623 (BCF = 420)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 0.000909 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.372 hours
Half-Life from Model Lake : 145.4 hours (6.058 days)
Removal In Wastewater Treatment:
Total removal: 57.55 percent
Total biodegradation: 0.37 percent
Total sludge adsorption: 41.88 percent
Total to Air: 15.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11 7.84 1000 
Water 15.8 360 1000 
Soil 79 720 1000 
Sediment 4.06 3.24e+003 0 
Persistence Time: 430 hr

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