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6-Iodo-2-hexyne
CC#CCCCI
InChI=1S/C6H9I/c1-2-3-4-5-6-7/h4-6H2,1H3
NWLUWJOUBZCTRH-UHFFFAOYSA-N
CSID:484159, http://www.chemspider.com/Chemical-Structure.484159.html (accessed 15:57, May 19, 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) = 3.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.31 (Adapted Stein & Brown method) Melting Pt (deg C): 24.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.678 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 56.88 log Kow used: 3.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 98.141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-003 atm-m3/mole Group Method: 2.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.263E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.33 (KowWin est) Log Kaw used: -1.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.569 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6485 Biowin2 (Non-Linear Model) : 0.5136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7394 (weeks-months) Biowin4 (Primary Survey Model) : 3.5476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2419 Biowin6 (MITI Non-Linear Model): 0.1023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8345 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): 82.8 Pa (0.621 mm Hg) Log Koa (Koawin est ): 4.569 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-008 Octanol/air (Koa) model: 9.1E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.31E-006 Mackay model : 2.9E-006 Octanol/air (Koa) model: 7.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.4222 E-12 cm3/molecule-sec Half-Life = 0.364 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.362 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): 2.1E-006 (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 = 1.865 (BCF = 73.26) log Kow used: 3.33 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.919 hours Half-Life from Model Lake : 174.6 hours (7.275 days) Removal In Wastewater Treatment: Total removal: 18.73 percent Total biodegradation: 0.14 percent Total sludge adsorption: 9.06 percent Total to Air: 9.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.654 8.72 1000 Water 13 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.632 8.1e+003 0 Persistence Time: 873 hr
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