1-Ethyl-2-methylbenzene
CCc1ccccc1C
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
HYFLWBNQFMXCPA-UHFFFAOYSA-N
CSID:11409, http://www.chemspider.com/Chemical-Structure.11409.html (accessed 02:29, Dec 9, 2023)
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) = 3.58 Log Kow (Exper. database match) = 3.53 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 169.98 (Adapted Stein & Brown method) Melting Pt (deg C): -28.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96 (Mean VP of Antoine & Grain methods) MP (exp database): -80.8 deg C BP (exp database): 165.2 deg C VP (exp database): 2.61E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 96.88 log Kow used: 3.53 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 74.6 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.233 mg/L Wat Sol (Exper. database match) = 74.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.71E-003 atm-m3/mole Group Method: 9.52E-003 atm-m3/mole Exper Database: 5.53E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.200E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.53 (exp database) Log Kaw used: -0.646 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.176 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7997 Biowin2 (Non-Linear Model) : 0.9210 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7839 (weeks ) Biowin4 (Primary Survey Model) : 3.5373 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3736 Biowin6 (MITI Non-Linear Model): 0.4350 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1188 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6912 BioHC Half-Life (days) : 4.9112 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 348 Pa (2.61 mm Hg) Log Koa (Koawin est ): 4.176 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.62E-009 Octanol/air (Koa) model: 3.68E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.11E-007 Mackay model : 6.9E-007 Octanol/air (Koa) model: 2.95E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.4388 E-12 cm3/molecule-sec Half-Life = 1.438 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.254 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.01E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 856.1 Log Koc: 2.933 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 = 2.018 (BCF = 104.3) log Kow used: 3.53 (expkow database) Volatilization from Water: Henry LC: 0.00553 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.235 hours Half-Life from Model Lake : 105.4 hours (4.392 days) Removal In Wastewater Treatment: Total removal: 71.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 9.36 percent Total to Air: 61.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.06 20.9 1000 Water 22.2 360 1000 Soil 71.7 720 1000 Sediment 1.05 3.24e+003 0 Persistence Time: 284 hr
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