Tris(2-ethylhexyl) phosphate
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3
GTVWRXDRKAHEAD-UHFFFAOYSA-N
CSID:6289, http://www.chemspider.com/Chemical-Structure.6289.html (accessed 17:14, May 29, 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) = 9.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.31 (Adapted Stein & Brown method) Melting Pt (deg C): 86.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-007 (Modified Grain method) MP (exp database): -74 deg C BP (exp database): 215 @ 4 mm Hg deg C VP (exp database): 8.25E-08 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.461e-005 log Kow used: 9.49 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.6 mg/L (24 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00027907 mg/L Wat Sol (Exper. database match) = 0.60 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.56E-005 atm-m3/mole Group Method: Incomplete Exper Database: 7.86E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.376E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.49 (KowWin est) Log Kaw used: -5.493 (exp database) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1799 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2874 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4932 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1655 Biowin6 (MITI Non-Linear Model): 0.0671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1752 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): 1.1E-005 Pa (8.25E-008 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.273 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.908 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.8576 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.312 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.277E+006 Log Koc: 6.357 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: 9.49 (estimated) Volatilization from Water: Henry LC: 7.86E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.553E+004 hours (647.2 days) Half-Life from Model Lake : 1.696E+005 hours (7067 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.157 2.62 1000 Water 5.56 208 1000 Soil 31.6 416 1000 Sediment 62.7 1.87e+003 0 Persistence Time: 694 hr
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