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3-Chloro-1-butyne
CC(C#C)Cl
InChI=1S/C4H5Cl/c1-3-4(2)5/h1,4H,2H3
PZFBULOUMNPBFA-UHFFFAOYSA-N
CSID:28258, http://www.chemspider.com/Chemical-Structure.28258.html (accessed 04:32, 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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 68.54 (Adapted Stein & Brown method) Melting Pt (deg C): -75.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 140 (Mean VP of Antoine & Grain methods) BP (exp database): 68.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4307 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3115.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.787E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -0.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5940 Biowin2 (Non-Linear Model) : 0.4747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8303 (weeks ) Biowin4 (Primary Survey Model) : 3.6194 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3996 Biowin6 (MITI Non-Linear Model): 0.3209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5760 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): 1.83E+004 Pa (137 mm Hg) Log Koa (Koawin est ): 2.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.64E-010 Octanol/air (Koa) model: 4.1E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.93E-009 Mackay model : 1.31E-008 Octanol/air (Koa) model: 3.28E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7862 E-12 cm3/molecule-sec Half-Life = 1.374 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.485 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): 9.54E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 0.620 (BCF = 4.172) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 0.00751 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.034 hours Half-Life from Model Lake : 90.17 hours (3.757 days) Removal In Wastewater Treatment: Total removal: 74.83 percent Total biodegradation: 0.04 percent Total sludge adsorption: 0.77 percent Total to Air: 74.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 26.5 32.9 1000 Water 64.1 360 1000 Soil 9.28 720 1000 Sediment 0.174 3.24e+003 0 Persistence Time: 98.2 hr
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