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2,4-Dimethylphenol
Cc1ccc(c(c1)C)O
InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
KUFFULVDNCHOFZ-UHFFFAOYSA-N
CSID:13839123, http://www.chemspider.com/Chemical-Structure.13839123.html (accessed 00:41, Jul 7, 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) = 2.61 Log Kow (Exper. database match) = 2.30 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 210.67 (Adapted Stein & Brown method) Melting Pt (deg C): 25.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.104 (Mean VP of Antoine & Grain methods) MP (exp database): 24.5 deg C BP (exp database): 210.9 deg C VP (exp database): 1.02E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4068 log Kow used: 2.30 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7870 mg/L (25 deg C) Exper. Ref: BANERJEE,S ET AL. (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5296.4 mg/L Wat Sol (Exper. database match) = 7870.00 Exper. Ref: BANERJEE,S ET AL. (1980) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.83E-007 atm-m3/mole Group Method: 7.56E-007 atm-m3/mole Exper Database: 9.51E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.110E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (exp database) Log Kaw used: -4.410 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9145 Biowin2 (Non-Linear Model) : 0.9657 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8359 (weeks ) Biowin4 (Primary Survey Model) : 3.5741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5205 Biowin6 (MITI Non-Linear Model): 0.6135 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1130 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): 13.6 Pa (0.102 mm Hg) Log Koa (Koawin est ): 6.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21E-007 Octanol/air (Koa) model: 1.26E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.97E-006 Mackay model : 1.76E-005 Octanol/air (Koa) model: 0.000101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.4938 E-12 cm3/molecule-sec Half-Life = 0.212 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.28E-005 (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 = 1.071 (BCF = 11.78) log Kow used: 2.30 (expkow database) Volatilization from Water: Henry LC: 9.51E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 681.6 hours (28.4 days) Half-Life from Model Lake : 7528 hours (313.7 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.38 3.59 1000 Water 28.8 360 1000 Soil 70.7 720 1000 Sediment 0.148 3.24e+003 0 Persistence Time: 436 hr
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