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6,11-Dipentylhexadecane
CCCCCC(CCCCC)CCCCC(CCCCC)CCCCC
InChI=1S/C26H54/c1-5-9-13-19-25(20-14-10-6-2)23-17-18-24-26(21-15-11-7-3)22-16-12-8-4/h25-26H,5-24H2,1-4H3
PNYSRXNTUVFUNI-UHFFFAOYSA-N
CSID:123458, http://www.chemspider.com/Chemical-Structure.123458.html (accessed 01:13, Apr 30, 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) = 12.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.05 (Adapted Stein & Brown method) Melting Pt (deg C): 88.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.26E-006 (Modified Grain method) Subcooled liquid VP: 3.35E-005 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): 1.211e-008 log Kow used: 12.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6672e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E+002 atm-m3/mole Group Method: 2.45E+003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.291E+002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 12.96 (KowWin est) Log Kaw used: 4.305 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0067 Biowin2 (Non-Linear Model) : 0.9944 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5821 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3949 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5098 Biowin6 (MITI Non-Linear Model): 0.6004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5650 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.0122 BioHC Half-Life (days) : 102.8556 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00447 Pa (3.35E-005 mm Hg) Log Koa (Koawin est ): 8.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000672 Octanol/air (Koa) model: 0.000111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0237 Mackay model : 0.051 Octanol/air (Koa) model: 0.0088 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0933 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.657 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0373 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.616E+007 Log Koc: 7.418 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 = 0.500 (BCF = 3.162) log Kow used: 12.96 (estimated) Volatilization from Water: Henry LC: 494 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.954 hours Half-Life from Model Lake : 181.9 hours (7.579 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.22 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.469 7.32 1000 Water 5.67 208 1000 Soil 29.9 416 1000 Sediment 64 1.87e+003 0 Persistence Time: 674 hr
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