Try beta.chemspider
2,6-Dimethyl-1,4-benzenediol
Cc1cc(cc(c1O)C)O
InChI=1S/C8H10O2/c1-5-3-7(9)4-6(2)8(5)10/h3-4,9-10H,1-2H3
SGWZVZZVXOJRAQ-UHFFFAOYSA-N
CSID:62764, http://www.chemspider.com/Chemical-Structure.62764.html (accessed 16:54, Jul 27, 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) = 2.13 Log Kow (Exper. database match) = 1.00 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.90 (Adapted Stein & Brown method) Melting Pt (deg C): 73.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000739 (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): 4.535e+004 log Kow used: 1.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.10E-011 atm-m3/mole Group Method: 9.30E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.963E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.00 (exp database) Log Kaw used: -8.537 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.537 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0227 Biowin2 (Non-Linear Model) : 0.9823 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8569 (weeks ) Biowin4 (Primary Survey Model) : 3.5907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5289 Biowin6 (MITI Non-Linear Model): 0.5911 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0631 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): 0.28 Pa (0.0021 mm Hg) Log Koa (Koawin est ): 9.537 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-005 Octanol/air (Koa) model: 0.000845 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000387 Mackay model : 0.000856 Octanol/air (Koa) model: 0.0633 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.9172 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.818 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 : 1186 Log Koc: 3.074 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 = 0.500 (BCF = 3.162) log Kow used: 1.00 (expkow database) Volatilization from Water: Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.4E+006 hours (3.083E+005 days) Half-Life from Model Lake : 8.073E+007 hours (3.364E+006 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.00206 1.64 1000 Water 34.7 360 1000 Soil 65.3 720 1000 Sediment 0.0694 3.24e+003 0 Persistence Time: 606 hr
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