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1-(Bromoethynyl)cyclohexene
C1CCC(=CC1)C#CBr
InChI=1S/C8H9Br/c9-7-6-8-4-2-1-3-5-8/h4H,1-3,5H2
SJNYXLBJQFPAJQ-UHFFFAOYSA-N
CSID:253352, http://www.chemspider.com/Chemical-Structure.253352.html (accessed 11:30, Apr 26, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.13 (Adapted Stein & Brown method) Melting Pt (deg C): 35.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.147 (Modified Grain method) Subcooled liquid VP: 0.183 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): 41.54 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 213.46 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 : 1.18E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.617E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -0.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.947 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6133 Biowin2 (Non-Linear Model) : 0.0169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8192 (weeks ) Biowin4 (Primary Survey Model) : 3.6161 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3434 Biowin6 (MITI Non-Linear Model): 0.0833 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6416 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): 24.4 Pa (0.183 mm Hg) Log Koa (Koawin est ): 3.947 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.23E-007 Octanol/air (Koa) model: 2.17E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.44E-006 Mackay model : 9.84E-006 Octanol/air (Koa) model: 1.74E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0607 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.394170 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 7.14E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 955 Log Koc: 2.980 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 = 2.093 (BCF = 123.8) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 0.0118 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.456 hours Half-Life from Model Lake : 129.9 hours (5.414 days) Removal In Wastewater Treatment: Total removal: 83.62 percent Total biodegradation: 0.07 percent Total sludge adsorption: 10.26 percent Total to Air: 73.29 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.556 1.33 1000 Water 27.6 360 1000 Soil 70.3 720 1000 Sediment 1.6 3.24e+003 0 Persistence Time: 225 hr
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