1,3-Diethylbenzene
CCc1cccc(c1)CC
InChI=1S/C10H14/c1-3-9-6-5-7-10(4-2)8-9/h5-8H,3-4H2,1-2H3
AFZZYIJIWUTJFO-UHFFFAOYSA-N
CSID:8531, http://www.chemspider.com/Chemical-Structure.8531.html (accessed 09:37, Mar 28, 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) = 4.07 Log Kow (Exper. database match) = 4.57 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): -17.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.915 (Mean VP of Antoine & Grain methods) MP (exp database): -83.9 deg C BP (exp database): 181.1 deg C VP (exp database): 1.13E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.06 log Kow used: 4.57 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 24 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.262 mg/L Wat Sol (Exper. database match) = 24.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-002 atm-m3/mole Group Method: 1.47E-002 atm-m3/mole Exper Database: 8.32E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.461E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.57 (exp database) Log Kaw used: -0.468 (exp database) Log Koa (KOAWIN v1.10 estimate): 5.038 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7930 Biowin2 (Non-Linear Model) : 0.9052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7529 (weeks ) Biowin4 (Primary Survey Model) : 3.5170 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2351 Biowin6 (MITI Non-Linear Model): 0.2537 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0516 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7348 BioHC Half-Life (days) : 5.4306 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 151 Pa (1.13 mm Hg) Log Koa (Koawin est ): 5.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E-008 Octanol/air (Koa) model: 2.68E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.19E-007 Mackay model : 1.59E-006 Octanol/air (Koa) model: 2.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2418 E-12 cm3/molecule-sec Half-Life = 0.751 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.012 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1620 Log Koc: 3.210 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 = 2.819 (BCF = 659) log Kow used: 4.57 (expkow database) Volatilization from Water: Henry LC: 0.00832 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.264 hours Half-Life from Model Lake : 110.9 hours (4.622 days) Removal In Wastewater Treatment: Total removal: 85.58 percent Total biodegradation: 0.27 percent Total sludge adsorption: 44.03 percent Total to Air: 41.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.53 18 1000 Water 14.9 360 1000 Soil 76 720 1000 Sediment 6.64 3.24e+003 0 Persistence Time: 416 hr
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