1-Bromo-1-octyne C8H13Br structure

C8H13Br structure
Molecular Formula C8H13Br
Average mass 189.093 Da
Density 1.2±0.1 g/cm3
Boiling Point 198.3±23.0 °C at 760 mmHg
Flash Point 75.1±17.3 °C
Molar Refractivity 44.8±0.3 cm3
Polarizability 17.8±0.5 10-24cm3
Surface Tension 34.5±3.0 dyne/cm
Molar Volume 157.1±3.0 cm3

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

Density: 1.2±0.1 g/cm3
Boiling Point: 198.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 75.1±17.3 °C
Index of Refraction: 1.483
Molar Refractivity: 44.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1341.54
ACD/KOC (pH 5.5): 6030.28
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1341.54
ACD/KOC (pH 7.4): 6030.28
Polar Surface Area: 0 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 157.1±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) = 3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 205.04 (Adapted Stein & Brown method)
 Melting Pt (deg C): 28.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.351 (Modified Grain method)
 Subcooled liquid VP: 0.375 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): 23.28
 log Kow used: 3.90 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 24.258 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 : 2.11E-002 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.751E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.90 (KowWin est)
 Log Kaw used: -0.064 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.964
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7198
 Biowin2 (Non-Linear Model) : 0.0931
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1086 (weeks )
 Biowin4 (Primary Survey Model) : 3.8794 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4938
 Biowin6 (MITI Non-Linear Model): 0.2104
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9278
 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): 50 Pa (0.375 mm Hg)
 Log Koa (Koawin est ): 3.964
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 6E-008 
 Octanol/air (Koa) model: 2.26E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.17E-006 
 Mackay model : 4.8E-006 
 Octanol/air (Koa) model: 1.81E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 13.7241 E-12 cm3/molecule-sec
 Half-Life = 0.779 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 9.352 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000420 E-17 cm3/molecule-sec
 Half-Life = 2728.568 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 3.48E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 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 = 2.302 (BCF = 200.3)
 log Kow used: 3.90 (estimated)

 Volatilization from Water:
 Henry LC: 0.0211 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.441 hours
 Half-Life from Model Lake : 131 hours (5.46 days)

 Removal In Wastewater Treatment:
 Total removal: 90.51 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 15.88 percent
 Total to Air: 74.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 5.76 18.7 1000 
 Water 25.3 360 1000 
 Soil 66.3 720 1000 
 Sediment 2.6 3.24e+003 0 
 Persistence Time: 244 hr




 

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