1-bromohex-3-yne
BrCCC#CCC CopyCopied
InChI=1S/C6H9Br/c1-2-3-4-5-6-7/h2,5-6H2,1H3 CopyCopied
YRGCOHIRORSGRM-UHFFFAOYSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
1-Brom-3-Hexin
35545-23-4 [RN]
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 163.87 (Adapted Stein & Brown method) Melting Pt (deg C): 16.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 218.9 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 244.99 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-003 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.672E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -1.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6247 Biowin2 (Non-Linear Model) : 0.0236 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8722 (weeks ) Biowin4 (Primary Survey Model) : 3.6508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4784 Biowin6 (MITI Non-Linear Model): 0.2024 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1936 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): 336 Pa (2.52 mm Hg) Log Koa (Koawin est ): 3.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E-009 Octanol/air (Koa) model: 2.29E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.22E-007 Mackay model : 7.14E-007 Octanol/air (Koa) model: 1.83E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.8526 E-12 cm3/molecule-sec Half-Life = 0.371 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.449 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): 5.18E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 274.7 Log Koc: 2.439 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 = 1.545 (BCF = 35.11) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 0.00037 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.303 hours Half-Life from Model Lake : 142.4 hours (5.935 days) Removal In Wastewater Treatment: Total removal: 18.53 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.54 percent Total to Air: 13.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.55 8.89 1000 Water 21 360 1000 Soil 77.1 720 1000 Sediment 0.303 3.24e+003 0 Persistence Time: 368 hr
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