2-Ethylhexyl diphenyl phosphate
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc2ccccc2
InChI=1S/C20H27O4P/c1-3-5-12-18(4-2)17-22-25(21,23-19-13-8-6-9-14-19)24-20-15-10-7-11-16-20/h6-11,13-16,18H,3-5,12,17H2,1-2H3
CGSLYBDCEGBZCG-UHFFFAOYSA-N
CSID:14040, http://www.chemspider.com/Chemical-Structure.14040.html (accessed 16:35, 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) = 6.30 Log Kow (Exper. database match) = 5.73 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.95 (Adapted Stein & Brown method) Melting Pt (deg C): 86.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-005 (Modified Grain method) MP (exp database): -54 deg C BP (exp database): 375 deg C VP (exp database): 5.00E-05 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.06659 log Kow used: 5.73 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.9 mg/L (25 deg C) Exper. Ref: SAEGER,VW ET AL. (1979) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1844 mg/L Wat Sol (Exper. database match) = 1.90 Exper. Ref: SAEGER,VW ET AL. (1979) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Esters (phosphate) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.48E-007 atm-m3/mole Group Method: Incomplete Exper Database: 1.58E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.392E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.73 (exp database) Log Kaw used: -3.190 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.920 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2536 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8944 (weeks ) Biowin4 (Primary Survey Model) : 4.0691 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0681 Biowin6 (MITI Non-Linear Model): 0.0288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3324 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): 0.00667 Pa (5E-005 mm Hg) Log Koa (Koawin est ): 8.920 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00045 Octanol/air (Koa) model: 0.000204 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.016 Mackay model : 0.0347 Octanol/air (Koa) model: 0.0161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.8474 E-12 cm3/molecule-sec Half-Life = 0.268 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.221 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0254 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.604E+004 Log Koc: 4.205 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 = 2.932 (BCF = 855.3) log Kow used: 5.73 (expkow database) Volatilization from Water: Henry LC: 1.58E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 72.49 hours (3.02 days) Half-Life from Model Lake : 950.4 hours (39.6 days) Removal In Wastewater Treatment: Total removal: 90.58 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.79 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.354 6.44 1000 Water 9.85 360 1000 Soil 42.5 720 1000 Sediment 47.3 3.24e+003 0 Persistence Time: 817 hr
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