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Ethyl 4-[(2-methoxyethoxy)methoxy]-3,5-bis[(4-methylphenyl)ethynyl]benzoate
O=C(OCC)c3cc(C#Cc1ccc(cc1)C)c(OCOCCOC)c(C#Cc2ccc(cc2)C)c3
InChI=1S/C31H30O5/c1-5-35-31(32)29-20-27(16-14-25-10-6-23(2)7-11-25)30(36-22-34-19-18-33-4)28(21-29)17-15-26-12-8-24(3)9-13-26/h6-13,20-21H,5,18-19,22H2,1-4H3
YXKIGTBWQGJYQX-UHFFFAOYSA-N
CSID:8728198, http://www.chemspider.com/Chemical-Structure.8728198.html (accessed 16:54, May 22, 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) = 7.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 584.77 (Adapted Stein & Brown method) Melting Pt (deg C): 252.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.18E-013 (Modified Grain method) Subcooled liquid VP: 1.84E-010 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): 0.0009359 log Kow used: 7.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0002465 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.193E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.02 (KowWin est) Log Kaw used: -11.539 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2385 Biowin2 (Non-Linear Model) : 0.0384 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0478 (months ) Biowin4 (Primary Survey Model) : 3.3010 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1820 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0816 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): 2.45E-008 Pa (1.84E-010 mm Hg) Log Koa (Koawin est ): 18.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 122 Octanol/air (Koa) model: 8.89E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.6151 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.612 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.864000 E-17 cm3/molecule-sec Half-Life = 1.326 Days (at 7E11 mol/cm3) Half-Life = 31.833 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.786E+005 Log Koc: 5.445 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.535E-001 L/mol-sec Kb Half-Life at pH 8: 52.274 days Kb Half-Life at pH 7: 1.431 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.782 (BCF = 6.06e+004) log Kow used: 7.02 (estimated) Volatilization from Water: Henry LC: 7.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.819E+010 hours (7.58E+008 days) Half-Life from Model Lake : 1.985E+011 hours (8.269E+009 days) Removal In Wastewater Treatment: Total removal: 93.85 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.08 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 0.00124 2.93 1000 Water 1.3 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 56.2 1.3e+004 0 Persistence Time: 6.03e+003 hr
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