1-Ethyl-3,5-dimethylbenzene
CCc1cc(cc(c1)C)C
InChI=1S/C10H14/c1-4-10-6-8(2)5-9(3)7-10/h5-7H,4H2,1-3H3
LMAUULKNZLEMGN-UHFFFAOYSA-N
CSID:13038, http://www.chemspider.com/Chemical-Structure.13038.html (accessed 17:14, Dec 3, 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) = 4.13 Log Kow (Exper. database match) = 4.55 Exper. Ref: Sherblom,PM & Eganhouse,RP (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 190.75 (Adapted Stein & Brown method) Melting Pt (deg C): -10.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.81 (Mean VP of Antoine & Grain methods) MP (exp database): -84.3 deg C BP (exp database): 183.6 deg C VP (exp database): 1.03E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.51 log Kow used: 4.55 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.732 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.61E-003 atm-m3/mole Group Method: 1.02E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.243E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (exp database) Log Kaw used: -0.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8477 Biowin2 (Non-Linear Model) : 0.9445 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6780 (weeks-months) Biowin4 (Primary Survey Model) : 3.4485 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3651 Biowin6 (MITI Non-Linear Model): 0.3824 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3951 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6861 BioHC Half-Life (days) : 4.8542 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 137 Pa (1.03 mm Hg) Log Koa (Koawin est ): 4.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-008 Octanol/air (Koa) model: 2.22E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.89E-007 Mackay model : 1.75E-006 Octanol/air (Koa) model: 1.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.3935 E-12 cm3/molecule-sec Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.732 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.27E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1358 Log Koc: 3.133 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 = 2.804 (BCF = 636.1) log Kow used: 4.55 (expkow database) Volatilization from Water: Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.249 hours Half-Life from Model Lake : 110.8 hours (4.615 days) Removal In Wastewater Treatment: Total removal: 87.24 percent Total biodegradation: 0.24 percent Total sludge adsorption: 42.12 percent Total to Air: 44.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.719 7.46 1000 Water 9.7 900 1000 Soil 81.4 1.8e+003 1000 Sediment 8.15 8.1e+003 0 Persistence Time: 811 hr
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