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4-Methylphenyl diphenyl phosphate
Cc1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3
InChI=1S/C19H17O4P/c1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h2-15H,1H3
OJUZRFGUKHQNJX-UHFFFAOYSA-N
CSID:6280, http://www.chemspider.com/Chemical-Structure.6280.html (accessed 07:30, Jun 17, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.87 (Adapted Stein & Brown method) Melting Pt (deg C): 87.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-007 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 0.2337 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.454 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 : 4.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.993E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -5.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.996 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2103 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5700 (weeks-months) Biowin4 (Primary Survey Model) : 3.7633 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0109 Biowin6 (MITI Non-Linear Model): 0.0151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0917 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): 5.56E-005 Pa (4.17E-007 mm Hg) Log Koa (Koawin est ): 10.996 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.054 Octanol/air (Koa) model: 0.0243 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.661 Mackay model : 0.812 Octanol/air (Koa) model: 0.661 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.7946 E-12 cm3/molecule-sec Half-Life = 0.907 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.882 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.736 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8482 Log Koc: 3.929 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 = 2.561 (BCF = 363.8) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 4.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.461E+004 hours (1025 days) Half-Life from Model Lake : 2.686E+005 hours (1.119E+004 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.202 21.8 1000 Water 7.91 900 1000 Soil 61.2 1.8e+003 1000 Sediment 30.7 8.1e+003 0 Persistence Time: 2.03e+003 hr
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