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3-Ethyl-5-methylphenol
CCc1cc(cc(c1)O)C
InChI=1S/C9H12O/c1-3-8-4-7(2)5-9(10)6-8/h4-6,10H,3H2,1-2H3
XTCHLXABLZQNNN-UHFFFAOYSA-N
CSID:12250, http://www.chemspider.com/Chemical-Structure.12250.html (accessed 03:03, Apr 30, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 229.64 (Adapted Stein & Brown method) Melting Pt (deg C): 36.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.014 (Modified Grain method) MP (exp database): 51.6 deg C BP (exp database): 235.7 deg C VP (exp database): 8.78E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.0161 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): 745.7 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 2320 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1714.6 mg/L Wat Sol (Exper. database match) = 2320.00 Exper. Ref: BEILSTEIN ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.06E-007 atm-m3/mole Group Method: 1.17E-006 atm-m3/mole Exper Database: 6.78E-07 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.365E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -4.557 (exp database) Log Koa (KOAWIN v1.10 estimate): 7.657 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9079 Biowin2 (Non-Linear Model) : 0.9584 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8049 (weeks ) Biowin4 (Primary Survey Model) : 3.5539 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3820 Biowin6 (MITI Non-Linear Model): 0.4121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0574 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): 2.15 Pa (0.0161 mm Hg) Log Koa (Koawin est ): 7.657 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E-006 Octanol/air (Koa) model: 1.11E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.05E-005 Mackay model : 0.000112 Octanol/air (Koa) model: 0.000891 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 201.3773 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.637 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.11E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1358 Log Koc: 3.133 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 = 1.686 (BCF = 48.51) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 6.78E-007 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1009 hours (42.04 days) Half-Life from Model Lake : 1.11E+004 hours (462.7 days) Removal In Wastewater Treatment: Total removal: 6.67 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.131 1.27 1000 Water 25.3 360 1000 Soil 74.1 720 1000 Sediment 0.51 3.24e+003 0 Persistence Time: 459 hr
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