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2-Chloro-3-methylphenol
Cc1cccc(c1Cl)O
InChI=1S/C7H7ClO/c1-5-3-2-4-6(9)7(5)8/h2-4,9H,1H3
HKHXLHGVIHQKMK-UHFFFAOYSA-N
CSID:14162, http://www.chemspider.com/Chemical-Structure.14162.html (accessed 02:26, Apr 25, 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) = 2.70 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): 0.0405 (Modified Grain method) Subcooled liquid VP: 0.0511 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): 1522 log Kow used: 2.70 (estimated) 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]: 4.992E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.70 (KowWin est) Log Kaw used: -4.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.428 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): 6.81 Pa (0.0511 mm Hg) Log Koa (Koawin est ): 7.428 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.4E-007 Octanol/air (Koa) model: 6.58E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.59E-005 Mackay model : 3.52E-005 Octanol/air (Koa) model: 0.000526 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): 2.56E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 732.5 Log Koc: 2.865 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 = 1.383 (BCF = 24.13) log Kow used: 2.70 (estimated) 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: 3.84 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.70 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 0.402 10 1000 Water 20.9 900 1000 Soil 78.4 1.8e+003 1000 Sediment 0.252 8.1e+003 0 Persistence Time: 1.01e+003 hr
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