Try beta.chemspider
1-Methyl-4-octylbenzene
c1cc(ccc1CCCCCCCC)C
InChI=1S/C15H24/c1-3-4-5-6-7-8-9-15-12-10-14(2)11-13-15/h10-13H,3-9H2,1-2H3
CVTWBOGILYVHIO-UHFFFAOYSA-N
CSID:9227907, http://www.chemspider.com/Chemical-Structure.9227907.html (accessed 18:32, Jul 27, 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) = 6.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.09 (Adapted Stein & Brown method) Melting Pt (deg C): 37.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00408 (Modified Grain method) Subcooled liquid VP: 0.0053 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1112 log Kow used: 6.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054271 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-002 atm-m3/mole Group Method: 7.56E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.866E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.53 (KowWin est) Log Kaw used: 0.290 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8680 Biowin2 (Non-Linear Model) : 0.9571 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8962 (weeks ) Biowin4 (Primary Survey Model) : 3.6849 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4197 Biowin6 (MITI Non-Linear Model): 0.4714 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2806 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0896 BioHC Half-Life (days) : 12.2912 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.707 Pa (0.0053 mm Hg) Log Koa (Koawin est ): 6.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.25E-006 Octanol/air (Koa) model: 4.27E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000153 Mackay model : 0.00034 Octanol/air (Koa) model: 3.41E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8677 E-12 cm3/molecule-sec Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.089 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000246 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.301E+004 Log Koc: 4.519 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 = 2.824 (BCF = 667.5) log Kow used: 6.53 (estimated) Volatilization from Water: Henry LC: 0.0756 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.47 hours Half-Life from Model Lake : 135.9 hours (5.663 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.37 percent Total biodegradation: 0.60 percent Total sludge adsorption: 83.05 percent Total to Air: 11.72 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.686 16.2 1000 Water 4.86 360 1000 Soil 33.2 720 1000 Sediment 61.3 3.24e+003 0 Persistence Time: 1.03e+003 hr
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