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- Double-bond stereo
(5E)-9-Bromo-5-nonen-3-yne
CCC#C/C=C/CCCBr
InChI=1S/C9H13Br/c1-2-3-4-5-6-7-8-9-10/h5-6H,2,7-9H2,1H3/b6-5+
PDHRGQPBXCFTQB-AATRIKPKSA-N
CSID:4941447, http://www.chemspider.com/Chemical-Structure.4941447.html (accessed 01:49, 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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.01 (Adapted Stein & Brown method) Melting Pt (deg C): 40.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0833 (Modified Grain method) Subcooled liquid VP: 0.114 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): 11.76 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.573 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.46E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.874E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -0.651 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.821 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) : 0.4210 Biowin6 (MITI Non-Linear Model): 0.1149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0725 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): 15.2 Pa (0.114 mm Hg) Log Koa (Koawin est ): 4.821 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97E-007 Octanol/air (Koa) model: 1.63E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.13E-006 Mackay model : 1.58E-005 Octanol/air (Koa) model: 1.3E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.3702 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 109.2502 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.292 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1724 Log Koc: 3.236 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 = 2.514 (BCF = 326.8) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 0.00546 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.599 hours Half-Life from Model Lake : 136.4 hours (5.682 days) Removal In Wastewater Treatment: Total removal: 76.32 percent Total biodegradation: 0.19 percent Total sludge adsorption: 28.24 percent Total to Air: 47.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.481 2.45 1000 Water 16.7 360 1000 Soil 79.7 720 1000 Sediment 3.09 3.24e+003 0 Persistence Time: 374 hr
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