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3-Chloro-3-ethyl-1-pentyne
CCC(CC)(C#C)Cl
InChI=1S/C7H11Cl/c1-4-7(8,5-2)6-3/h1H,5-6H2,2-3H3
GLWBJWHQYVZAMB-UHFFFAOYSA-N
CSID:557421, http://www.chemspider.com/Chemical-Structure.557421.html (accessed 02:46, May 18, 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) = 3.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.48 (Adapted Stein & Brown method) Melting Pt (deg C): -34.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 16.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 186.5 log Kow used: 3.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 165.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.539E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.15 (KowWin est) Log Kaw used: -0.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3900 Biowin2 (Non-Linear Model) : 0.0815 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5252 (weeks-months) Biowin4 (Primary Survey Model) : 3.4052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4919 Biowin6 (MITI Non-Linear Model): 0.3572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3800 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): 2.08E+003 Pa (15.6 mm Hg) Log Koa (Koawin est ): 3.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.44E-009 Octanol/air (Koa) model: 4.82E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.21E-008 Mackay model : 1.15E-007 Octanol/air (Koa) model: 3.86E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2026 E-12 cm3/molecule-sec Half-Life = 1.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.947 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): 8.37E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 381.3 Log Koc: 2.581 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 = 1.726 (BCF = 53.19) log Kow used: 3.15 (estimated) Volatilization from Water: Henry LC: 0.0176 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.204 hours Half-Life from Model Lake : 109 hours (4.54 days) Removal In Wastewater Treatment: Total removal: 87.60 percent Total biodegradation: 0.04 percent Total sludge adsorption: 3.88 percent Total to Air: 83.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 14.3 27.8 1000 Water 47.2 900 1000 Soil 36.9 1.8e+003 1000 Sediment 1.51 8.1e+003 0 Persistence Time: 167 hr
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