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1-Chloro-3-ethyl-1-pentyn-3-ol
CCC(CC)(C#CCl)O
InChI=1S/C7H11ClO/c1-3-7(9,4-2)5-6-8/h9H,3-4H2,1-2H3
UBASENLXRNMXCM-UHFFFAOYSA-N
CSID:22524, http://www.chemspider.com/Chemical-Structure.22524.html (accessed 02:12, May 21, 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) = 1.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 189.27 (Adapted Stein & Brown method) Melting Pt (deg C): 21.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.14 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8266 log Kow used: 1.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7407.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.267E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.74 (KowWin est) Log Kaw used: -4.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.903 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3824 Biowin2 (Non-Linear Model) : 0.0660 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4899 (weeks-months) Biowin4 (Primary Survey Model) : 3.3822 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4443 Biowin6 (MITI Non-Linear Model): 0.2594 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): 16.7 Pa (0.125 mm Hg) Log Koa (Koawin est ): 5.903 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-007 Octanol/air (Koa) model: 1.96E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-006 Mackay model : 1.44E-005 Octanol/air (Koa) model: 1.57E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.2430 E-12 cm3/molecule-sec Half-Life = 0.808 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.692 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): 1.05E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.27 Log Koc: 1.328 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 = 0.641 (BCF = 4.377) log Kow used: 1.74 (estimated) Volatilization from Water: Henry LC: 1.68E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 423.2 hours (17.63 days) Half-Life from Model Lake : 4719 hours (196.6 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.05 19.4 1000 Water 36.2 900 1000 Soil 62.7 1.8e+003 1000 Sediment 0.108 8.1e+003 0 Persistence Time: 735 hr
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