1,6,7-Trimethylnaphthalene
Cc1cccc2c1cc(c(c2)C)C
InChI=1S/C13H14/c1-9-5-4-6-12-7-10(2)11(3)8-13(9)12/h4-8H,1-3H3
JBXULKRNHAQMAS-UHFFFAOYSA-N
CSID:15861, http://www.chemspider.com/Chemical-Structure.15861.html (accessed 02:58, Apr 20, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 282.81 (Adapted Stein & Brown method) Melting Pt (deg C): 55.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00225 (Modified Grain method) BP (exp database): 285 deg C Subcooled liquid VP: 0.00431 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): 4.777 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3722 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-004 atm-m3/mole Group Method: 4.55E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.055E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -1.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.349 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8305 Biowin2 (Non-Linear Model) : 0.9107 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5984 (weeks-months) Biowin4 (Primary Survey Model) : 3.3965 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3711 Biowin6 (MITI Non-Linear Model): 0.2959 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7564 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3564 BioHC Half-Life (days) : 22.7214 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.575 Pa (0.00431 mm Hg) Log Koa (Koawin est ): 6.349 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E-006 Octanol/air (Koa) model: 5.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000189 Mackay model : 0.000417 Octanol/air (Koa) model: 4.39E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0664 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8134 Log Koc: 3.910 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 = 3.004 (BCF = 1010) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 0.000455 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.011 hours Half-Life from Model Lake : 142.3 hours (5.927 days) Removal In Wastewater Treatment: Total removal: 73.11 percent Total biodegradation: 0.59 percent Total sludge adsorption: 67.91 percent Total to Air: 4.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.128 2.07 1000 Water 8.71 900 1000 Soil 78 1.8e+003 1000 Sediment 13.1 8.1e+003 0 Persistence Time: 1.1e+003 hr
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