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2-Allyl-6-chlorophenol
C=CCc1cccc(c1O)Cl
InChI=1S/C9H9ClO/c1-2-4-7-5-3-6-8(10)9(7)11/h2-3,5-6,11H,1,4H2
UPEBXJHGPMUFKU-UHFFFAOYSA-N
CSID:122086, http://www.chemspider.com/Chemical-Structure.122086.html (accessed 01:18, Jul 5, 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 257.03 (Adapted Stein & Brown method) Melting Pt (deg C): 56.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00384 (Modified Grain method) Subcooled liquid VP: 0.00752 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): 220.4 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 434.69 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.02E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.866E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -4.609 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.159 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6553 Biowin2 (Non-Linear Model) : 0.5211 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6015 (weeks-months) Biowin4 (Primary Survey Model) : 3.4103 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2684 Biowin6 (MITI Non-Linear Model): 0.1478 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1141 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): 1 Pa (0.00752 mm Hg) Log Koa (Koawin est ): 8.159 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.99E-006 Octanol/air (Koa) model: 3.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000108 Mackay model : 0.000239 Octanol/air (Koa) model: 0.00282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.2290 E-12 cm3/molecule-sec Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.272 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2611 Log Koc: 3.417 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 = 2.034 (BCF = 108.1) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 6.02E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1264 hours (52.68 days) Half-Life from Model Lake : 1.39E+004 hours (579.2 days) Removal In Wastewater Treatment: Total removal: 14.25 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.02 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.206 5.09 1000 Water 17.7 900 1000 Soil 80.6 1.8e+003 1000 Sediment 1.45 8.1e+003 0 Persistence Time: 1.08e+003 hr
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