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Tri-2-pentanyl phosphate
CCCC(C)OP(=O)(OC(C)CCC)OC(C)CCC
InChI=1S/C15H33O4P/c1-7-10-13(4)17-20(16,18-14(5)11-8-2)19-15(6)12-9-3/h13-15H,7-12H2,1-6H3
BCIFMBSWFCXFAS-UHFFFAOYSA-N
CSID:10459137, http://www.chemspider.com/Chemical-Structure.10459137.html (accessed 18:16, May 16, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 341.78 (Adapted Stein & Brown method) Melting Pt (deg C): 52.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000116 (Modified Grain method) Subcooled liquid VP: 0.000207 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): 0.512 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.485 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.47E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.194E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -3.515 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.585 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9147 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6714 (weeks-months) Biowin4 (Primary Survey Model) : 3.8681 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0963 Biowin6 (MITI Non-Linear Model): 0.0545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5440 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0276 Pa (0.000207 mm Hg) Log Koa (Koawin est ): 8.585 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000109 Octanol/air (Koa) model: 9.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00391 Mackay model : 0.00862 Octanol/air (Koa) model: 0.0075 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.4406 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.826 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00627 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8020 Log Koc: 3.904 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 = 2.425 (BCF = 265.9) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 7.47E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 139.4 hours (5.81 days) Half-Life from Model Lake : 1668 hours (69.51 days) Removal In Wastewater Treatment: Total removal: 79.83 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.07 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0554 1.65 1000 Water 10.9 900 1000 Soil 60 1.8e+003 1000 Sediment 29 8.1e+003 0 Persistence Time: 1.44e+003 hr
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