Try beta.chemspider
You have reached the page for a ChemSpider record that has been deprecated.
This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.
4-methylphenol
[CH]c1ccc(cc1)O
InChI=1S/C7H6O/c1-6-2-4-7(8)5-3-6/h1-5,8H
SJYUPLCJMYFBOA-UHFFFAOYSA-N
Date of deprecation: 11:53, May 7, 2024 Reason for deprecation: Deprecate record:
If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.
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) = 2.06 Log Kow (Exper. database match) = 1.94 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.80 (Adapted Stein & Brown method) Melting Pt (deg C): 15.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.124 (Modified Grain method) MP (exp database): 35.5 deg C BP (exp database): 201.9 deg C VP (exp database): 1.10E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.14 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9246 log Kow used: 1.94 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.15e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15717 mg/L Wat Sol (Exper. database match) = 21500.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-007 atm-m3/mole Group Method: 7.05E-007 atm-m3/mole Exper Database: 1.00E-06 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.908E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.94 (exp database) Log Kaw used: -4.388 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8665 Biowin2 (Non-Linear Model) : 0.9507 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9417 (weeks ) Biowin4 (Primary Survey Model) : 3.6629 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5290 Biowin6 (MITI Non-Linear Model): 0.6637 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1633 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): 18.7 Pa (0.14 mm Hg) Log Koa (Koawin est ): 6.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E-007 Octanol/air (Koa) model: 5.22E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.8E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 4.18E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.1305 E-12 cm3/molecule-sec Half-Life = 0.260 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.121 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 9.33E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 434 Log Koc: 2.638 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 = 0.794 (BCF = 6.22) log Kow used: 1.94 (expkow database) Volatilization from Water: Henry LC: 1E-006 atm-m3/mole (Henry experimental database) Half-Life from Model River: 609.9 hours (25.41 days) Half-Life from Model Lake : 6741 hours (280.9 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.10 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.592 5.41 1000 Water 32.4 360 1000 Soil 66.9 720 1000 Sediment 0.108 3.24e+003 0 Persistence Time: 415 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight