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- Double-bond stereo
1-{2-[2-(2,4-Dimethylphenoxy)ethoxy]ethoxy}-2-methoxy-4-[(1E)-1-propen-1-yl]benzene
C/C=C/c1ccc(c(c1)OC)OCCOCCOc2ccc(cc2C)C
InChI=1S/C22H28O4/c1-5-6-19-8-10-21(22(16-19)23-4)26-14-12-24-11-13-25-20-9-7-17(2)15-18(20)3/h5-10,15-16H,11-14H2,1-4H3/b6-5+
LBXNLJYYHFRZQQ-AATRIKPKSA-N
CSID:1707771, http://www.chemspider.com/Chemical-Structure.1707771.html (accessed 20:20, Apr 23, 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) = 5.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.46 (Adapted Stein & Brown method) Melting Pt (deg C): 164.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-008 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 0.1126 log Kow used: 5.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017884 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-009 atm-m3/mole Group Method: 8.29E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.466E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.51 (KowWin est) Log Kaw used: -7.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.681 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7356 Biowin2 (Non-Linear Model) : 0.9181 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0787 (months ) Biowin4 (Primary Survey Model) : 3.4180 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5819 Biowin6 (MITI Non-Linear Model): 0.3197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4055 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): 0.000127 Pa (9.49E-007 mm Hg) Log Koa (Koawin est ): 12.681 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0237 Octanol/air (Koa) model: 1.18 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.461 Mackay model : 0.655 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.4715 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 143.0715 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.947 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.897 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.558 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.179E+004 Log Koc: 4.791 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 = 3.539 (BCF = 3459) log Kow used: 5.51 (estimated) Volatilization from Water: Henry LC: 8.29E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.334E+004 hours (555.7 days) Half-Life from Model Lake : 1.456E+005 hours (6069 days) Removal In Wastewater Treatment: Total removal: 88.41 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.66 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 0.0193 1.29 1000 Water 5.29 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 46.2 1.3e+004 0 Persistence Time: 2.99e+003 hr
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