Try beta.chemspider
1,4-Dichloro-1-butyne
C(CCl)C#CCl
InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h1,3H2
XEWVKAUWLHVBHH-UHFFFAOYSA-N
CSID:49735, http://www.chemspider.com/Chemical-Structure.49735.html (accessed 05:53, Jun 1, 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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 140.50 (Adapted Stein & Brown method) Melting Pt (deg C): -2.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1579 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1332.8 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 : 6.92E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.364E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -0.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.648 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) : 0.4473 Biowin6 (MITI Non-Linear Model): 0.1909 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8587 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): 761 Pa (5.71 mm Hg) Log Koa (Koawin est ): 2.648 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94E-009 Octanol/air (Koa) model: 1.09E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-007 Mackay model : 3.15E-007 Octanol/air (Koa) model: 8.73E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4428 E-12 cm3/molecule-sec Half-Life = 1.660 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.922 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.000429 E-17 cm3/molecule-sec Half-Life = 2671.325 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.29E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 149 Log Koc: 2.173 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 = 0.916 (BCF = 8.237) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 0.00692 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.225 hours Half-Life from Model Lake : 106.4 hours (4.431 days) Removal In Wastewater Treatment: Total removal: 73.33 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.01 percent Total to Air: 72.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23.8 39.8 1000 Water 61.8 900 1000 Soil 14.1 1.8e+003 1000 Sediment 0.27 8.1e+003 0 Persistence Time: 130 hr
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