Tris(4-methylphenyl) phosphate
Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C
InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3
BOSMZFBHAYFUBJ-UHFFFAOYSA-N
CSID:6281, http://www.chemspider.com/Chemical-Structure.6281.html (accessed 18:38, Sep 22, 2023)
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) = 6.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.06 (Adapted Stein & Brown method) Melting Pt (deg C): 89.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-008 (Modified Grain method) MP (exp database): 77.5 deg C BP (exp database): 244 @ 35 mm Hg deg C Subcooled liquid VP: 1.1E-007 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): 0.01837 log Kow used: 6.34 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.3 mg/L (25 deg C) Exper. Ref: ISHOW (NA--) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14004 mg/L Wat Sol (Exper. database match) = 0.30 Exper. Ref: ISHOW (NA--) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.208E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.34 (KowWin est) Log Kaw used: -5.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.000 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0501 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3143 (weeks-months) Biowin4 (Primary Survey Model) : 3.5760 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0061 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8974 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): 1.47E-005 Pa (1.1E-007 mm Hg) Log Koa (Koawin est ): 12.000 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.205 Octanol/air (Koa) model: 0.245 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.881 Mackay model : 0.942 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6991 E-12 cm3/molecule-sec Half-Life = 0.781 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.369 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.912 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.225E+004 Log Koc: 4.347 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 = 3.404 (BCF = 2534) log Kow used: 6.34 (estimated) Volatilization from Water: Henry LC: 5.35E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.101E+004 hours (875.2 days) Half-Life from Model Lake : 2.293E+005 hours (9555 days) Removal In Wastewater Treatment: Total removal: 93.17 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.39 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 0.134 18.7 1000 Water 2.72 900 1000 Soil 37.8 1.8e+003 1000 Sediment 59.4 8.1e+003 0 Persistence Time: 3.13e+003 hr
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