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1,3,3,4,4,4-Hexachloro-1-butyne
C(#CCl)C(C(Cl)(Cl)Cl)(Cl)Cl
InChI=1S/C4Cl6/c5-2-1-3(6,7)4(8,9)10
NIEGKJGSIIRZGH-UHFFFAOYSA-N
CSID:49736, http://www.chemspider.com/Chemical-Structure.49736.html (accessed 11:29, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 208.98 (Adapted Stein & Brown method) Melting Pt (deg C): 44.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.141 (Modified Grain method) Subcooled liquid VP: 0.212 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): 4.368 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.755 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 : 1.06E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.108E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -2.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4128 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.1596 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5610 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0781 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0797 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): 28.3 Pa (0.212 mm Hg) Log Koa (Koawin est ): 6.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-007 Octanol/air (Koa) model: 1.13E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.83E-006 Mackay model : 8.49E-006 Octanol/air (Koa) model: 9.04E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.6700 E-12 cm3/molecule-sec Half-Life = 1.886 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.637 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): 6.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 823.3 Log Koc: 2.916 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 = 2.612 (BCF = 409.5) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.57 hours Half-Life from Model Lake : 250.7 hours (10.44 days) Removal In Wastewater Treatment: Total removal: 47.28 percent Total biodegradation: 0.43 percent Total sludge adsorption: 44.10 percent Total to Air: 2.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.427 45.2 1000 Water 4.1 4.32e+003 1000 Soil 91.7 8.64e+003 1000 Sediment 3.81 3.89e+004 0 Persistence Time: 4.34e+003 hr
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