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4,4-Dichloro-1-butyne
C#CCC(Cl)Cl
InChI=1S/C4H4Cl2/c1-2-3-4(5)6/h1,4H,3H2
GZSQUXHPCHUPPD-UHFFFAOYSA-N
CSID:49732, http://www.chemspider.com/Chemical-Structure.49732.html (accessed 17:34, Apr 25, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 120.18 (Adapted Stein & Brown method) Melting Pt (deg C): -45.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 15.5 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2038 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1359.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.65E-003 atm-m3/mole Group Method: 2.45E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.231E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -0.965 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.935 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4662 Biowin2 (Non-Linear Model) : 0.0799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5810 (weeks-months) Biowin4 (Primary Survey Model) : 3.4691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3472 Biowin6 (MITI Non-Linear Model): 0.1220 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6669 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): 1.93E+003 Pa (14.5 mm Hg) Log Koa (Koawin est ): 2.935 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E-009 Octanol/air (Koa) model: 2.11E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.6E-008 Mackay model : 1.24E-007 Octanol/air (Koa) model: 1.69E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6808 E-12 cm3/molecule-sec Half-Life = 1.393 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.711 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): 9.01E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 0.816 (BCF = 6.545) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.782 hours Half-Life from Model Lake : 134.2 hours (5.593 days) Removal In Wastewater Treatment: Total removal: 12.40 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 percent Total to Air: 10.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.84 33.3 1000 Water 33.5 900 1000 Soil 60.5 1.8e+003 1000 Sediment 0.125 8.1e+003 0 Persistence Time: 381 hr
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