Try beta.chemspider
8-Bromo-2-methyl-2-octen-6-yne
BrCC#CCC/C=C(/C)C
InChI=1S/C9H13Br/c1-9(2)7-5-3-4-6-8-10/h7H,3,5,8H2,1-2H3
ZOLYERHUAZXWER-UHFFFAOYSA-N
CSID:9920383, http://www.chemspider.com/Chemical-Structure.9920383.html (accessed 01:19, Jul 7, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.93 (Adapted Stein & Brown method) Melting Pt (deg C): 33.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.122 (Modified Grain method) Subcooled liquid VP: 0.145 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): 10.53 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.237 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.31E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.066E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -0.663 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.893 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6056 Biowin2 (Non-Linear Model) : 0.0135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7837 (weeks ) Biowin4 (Primary Survey Model) : 3.5930 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3659 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0405 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): 19.3 Pa (0.145 mm Hg) Log Koa (Koawin est ): 4.893 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-007 Octanol/air (Koa) model: 1.92E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-006 Mackay model : 1.24E-005 Octanol/air (Koa) model: 1.53E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.2512 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.164 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.002701 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.375 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1445 Log Koc: 3.160 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 = 2.558 (BCF = 361) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 0.00531 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.603 hours Half-Life from Model Lake : 136.4 hours (5.683 days) Removal In Wastewater Treatment: Total removal: 76.67 percent Total biodegradation: 0.21 percent Total sludge adsorption: 30.88 percent Total to Air: 45.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0983 0.502 1000 Water 16.4 360 1000 Soil 80 720 1000 Sediment 3.46 3.24e+003 0 Persistence Time: 381 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight