2-Chloro-5-methylphenol
Cc1ccc(c(c1)O)Cl
InChI=1S/C7H7ClO/c1-5-2-3-6(8)7(9)4-5/h2-4,9H,1H3
SMFHPCZZAAMJJO-UHFFFAOYSA-N
CSID:11513, http://www.chemspider.com/Chemical-Structure.11513.html (accessed 02:17, Nov 29, 2023)
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) = 2.70 Log Kow (Exper. database match) = 2.90 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.38 (Adapted Stein & Brown method) Melting Pt (deg C): 36.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.138 (Modified Grain method) MP (exp database): 45.5 deg C BP (exp database): 196 deg C 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): 1036 log Kow used: 2.90 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4212.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-007 atm-m3/mole Group Method: 6.00E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.499E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (exp database) Log Kaw used: -4.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.628 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6677 Biowin2 (Non-Linear Model) : 0.6116 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6590 (weeks-months) Biowin4 (Primary Survey Model) : 3.4478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4245 Biowin6 (MITI Non-Linear Model): 0.3422 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1435 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 ): 7.628 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E-007 Octanol/air (Koa) model: 1.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.83E-006 Mackay model : 8.49E-006 Octanol/air (Koa) model: 0.000833 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.6787 E-12 cm3/molecule-sec Half-Life = 0.417 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.998 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 717.6 Log Koc: 2.856 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 = 1.533 (BCF = 34.12) log Kow used: 2.90 (expkow database) Volatilization from Water: Henry LC: 6E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1166 hours (48.6 days) Half-Life from Model Lake : 1.282E+004 hours (534.4 days) Removal In Wastewater Treatment: Total removal: 4.96 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 0.387 10 1000 Water 19.6 900 1000 Soil 79.7 1.8e+003 1000 Sediment 0.358 8.1e+003 0 Persistence Time: 1.04e+003 hr
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