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- Non-standard isotope
(~11~C)Methylbenzene
[11CH3]c1ccccc1
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3/i1-1
YXFVVABEGXRONW-BJUDXGSMSA-N
CSID:396975, http://www.chemspider.com/Chemical-Structure.396975.html (accessed 04:15, May 10, 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) = 2.54 Log Kow (Exper. database match) = 2.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 125.72 (Adapted Stein & Brown method) Melting Pt (deg C): -59.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 23.7 (Mean VP of Antoine & Grain methods) MP (exp database): -94.9 deg C BP (exp database): 110.6 deg C VP (exp database): 2.84E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 573.1 log Kow used: 2.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 526 mg/L (25 deg C) Exper. Ref: SANEMASA,I ET AL. (1982) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 471.12 mg/L Wat Sol (Exper. database match) = 526.00 Exper. Ref: SANEMASA,I ET AL. (1982) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.95E-003 atm-m3/mole Group Method: 5.73E-003 atm-m3/mole Exper Database: 6.64E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.014E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (exp database) Log Kaw used: -0.566 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.296 Log Koa (experimental database): 3.310 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8864 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9427 (weeks ) Biowin4 (Primary Survey Model) : 3.6512 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5206 Biowin6 (MITI Non-Linear Model): 0.6843 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2053 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6526 BioHC Half-Life (days) : 4.4937 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.79E+003 Pa (28.4 mm Hg) Log Koa (Exp database): 3.310 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92E-010 Octanol/air (Koa) model: 5.01E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.86E-008 Mackay model : 6.34E-008 Octanol/air (Koa) model: 4.01E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.2263 E-12 cm3/molecule-sec Half-Life = 2.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.559 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.6E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 268 Log Koc: 2.428 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 = 1.402 (BCF = 25.24) log Kow used: 2.73 (expkow database) Volatilization from Water: Henry LC: 0.00664 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.064 hours Half-Life from Model Lake : 92.1 hours (3.837 days) Removal In Wastewater Treatment: Total removal: 72.77 percent Total biodegradation: 0.05 percent Total sludge adsorption: 2.15 percent Total to Air: 70.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19.4 43 1000 Water 42 360 1000 Soil 38.2 720 1000 Sediment 0.43 3.24e+003 0 Persistence Time: 150 hr
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