1-Hexyl-2-methylbenzene
CCCCCCc1ccccc1C
InChI=1S/C13H20/c1-3-4-5-6-10-13-11-8-7-9-12(13)2/h7-9,11H,3-6,10H2,1-2H3
BNXNQXKAEVKUJG-UHFFFAOYSA-N
CSID:457486, http://www.chemspider.com/Chemical-Structure.457486.html (accessed 03:42, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.67 (Adapted Stein & Brown method) Melting Pt (deg C): 16.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0308 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.059 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.55524 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-002 atm-m3/mole Group Method: 3.79E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.747E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: 0.045 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8814 Biowin2 (Non-Linear Model) : 0.9708 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9582 (weeks ) Biowin4 (Primary Survey Model) : 3.7254 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4043 Biowin6 (MITI Non-Linear Model): 0.4592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3325 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9568 BioHC Half-Life (days) : 9.0530 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 4 Pa (0.03 mm Hg) Log Koa (Koawin est ): 5.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.5E-007 Octanol/air (Koa) model: 7.67E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.71E-005 Mackay model : 6E-005 Octanol/air (Koa) model: 6.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0416 E-12 cm3/molecule-sec Half-Life = 0.820 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.842 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.35E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9907 Log Koc: 3.996 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 = 3.568 (BCF = 3700) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 0.0379 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.375 hours Half-Life from Model Lake : 126.3 hours (5.264 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.96 percent Total biodegradation: 0.37 percent Total sludge adsorption: 67.40 percent Total to Air: 28.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.72 19.7 1000 Water 9.71 360 1000 Soil 55.4 720 1000 Sediment 33.2 3.24e+003 0 Persistence Time: 598 hr
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