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1-Chlorooctane
CCCCCCCCCl
InChI=1S/C8H17Cl/c1-2-3-4-5-6-7-8-9/h2-8H2,1H3
CNDHHGUSRIZDSL-UHFFFAOYSA-N
CSID:7850, http://www.chemspider.com/Chemical-Structure.7850.html (accessed 02:52, Dec 19, 2022)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 178.95 (Adapted Stein & Brown method) Melting Pt (deg C): -36.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.898 (Mean VP of Antoine & Grain methods) MP (exp database): -57.8 deg C BP (exp database): 181.5 deg C VP (exp database): 9.50E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 10.52 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 4.89 mg/L (25 deg C) Exper. Ref: DEITRICH,AM ET AL. (1993) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11.32 mg/L Wat Sol (Exper. database match) = 4.89 Exper. Ref: DEITRICH,AM ET AL. (1993) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.96E-002 atm-m3/mole Group Method: 7.22E-002 atm-m3/mole Exper Database: 3.80E-02 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.670E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: 0.191 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.329 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6738 Biowin2 (Non-Linear Model) : 0.7086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9958 (weeks ) Biowin4 (Primary Survey Model) : 3.8017 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6172 Biowin6 (MITI Non-Linear Model): 0.6503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6061 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 127 Pa (0.95 mm Hg) Log Koa (Koawin est ): 4.329 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.37E-008 Octanol/air (Koa) model: 5.24E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.55E-007 Mackay model : 1.89E-006 Octanol/air (Koa) model: 4.19E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8184 E-12 cm3/molecule-sec Half-Life = 1.368 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.417 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.38E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 934.6 Log Koc: 2.971 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.198E-013 L/mol-sec Kb Half-Life at pH 8: 9.994E+010 years Kb Half-Life at pH 7: 9.994E+011 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.784 (BCF = 60.76) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 0.038 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.263 hours Half-Life from Model Lake : 116 hours (4.834 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.49 percent Total biodegradation: 0.15 percent Total sludge adsorption: 36.41 percent Total to Air: 58.93 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.65 32.8 1000 Water 18.2 360 1000 Soil 68.9 720 1000 Sediment 7.27 3.24e+003 0 Persistence Time: 337 hr
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