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3-Ethyl-1,2-benzenediol
CCc1cccc(c1O)O
InChI=1S/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h3-5,9-10H,2H2,1H3
UUCQGNWZASKXNN-UHFFFAOYSA-N
CSID:63462, http://www.chemspider.com/Chemical-Structure.63462.html (accessed 22:13, Jan 14, 2025)
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) = 2.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.91 (Adapted Stein & Brown method) Melting Pt (deg C): 69.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000793 (Modified Grain method) Subcooled liquid VP: 0.0021 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): 5520 log Kow used: 2.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.55E-011 atm-m3/mole Group Method: 1.34E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.612E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.07 (KowWin est) Log Kaw used: -8.456 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9681 Biowin2 (Non-Linear Model) : 0.9690 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9317 (weeks ) Biowin4 (Primary Survey Model) : 3.6592 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3989 Biowin6 (MITI Non-Linear Model): 0.4425 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5099 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): 0.28 Pa (0.0021 mm Hg) Log Koa (Koawin est ): 10.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 0.00824 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000387 Mackay model : 0.000856 Octanol/air (Koa) model: 0.397 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 58.3925 E-12 cm3/molecule-sec Half-Life = 0.183 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.198 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000622 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1415 Log Koc: 3.151 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 = 0.895 (BCF = 7.846) log Kow used: 2.07 (estimated) Volatilization from Water: Henry LC: 1.34E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.136E+006 hours (2.14E+005 days) Half-Life from Model Lake : 5.603E+007 hours (2.335E+006 days) Removal In Wastewater Treatment: Total removal: 2.31 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.22 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00254 4.4 1000 Water 22.1 360 1000 Soil 77.8 720 1000 Sediment 0.0844 3.24e+003 0 Persistence Time: 714 hr
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