(5-Methyl-1,3-phenylene)dimethanol
Cc1cc(cc(c1)CO)CO
InChI=1S/C9H12O2/c1-7-2-8(5-10)4-9(3-7)6-11/h2-4,10-11H,5-6H2,1H3
RQYHAFYMNBWIML-UHFFFAOYSA-N
CSID:279778, http://www.chemspider.com/Chemical-Structure.279778.html (accessed 04:37, Apr 18, 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) = 1.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 303.63 (Adapted Stein & Brown method) Melting Pt (deg C): 77.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-005 (Modified Grain method) Subcooled liquid VP: 5.77E-005 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): 8337 log Kow used: 1.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 40864 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.68E-009 atm-m3/mole Group Method: 4.35E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.420E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.11 (KowWin est) Log Kaw used: -6.403 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.513 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0472 Biowin2 (Non-Linear Model) : 0.9749 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1079 (weeks ) Biowin4 (Primary Survey Model) : 3.8185 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5364 Biowin6 (MITI Non-Linear Model): 0.6362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4289 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): 0.00769 Pa (5.77E-005 mm Hg) Log Koa (Koawin est ): 7.513 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00039 Octanol/air (Koa) model: 8E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0139 Mackay model : 0.0303 Octanol/air (Koa) model: 0.000639 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.3837 E-12 cm3/molecule-sec Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.344 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0221 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = -0.494 (BCF = 0.3206) log Kow used: 1.11 (estimated) Volatilization from Water: Henry LC: 9.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.462E+004 hours (3109 days) Half-Life from Model Lake : 8.141E+005 hours (3.392E+004 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 0.172 6.69 1000 Water 35.5 360 1000 Soil 64.3 720 1000 Sediment 0.0728 3.24e+003 0 Persistence Time: 540 hr
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