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- Double-bond stereo
(3E)-3-Hexene-3,4-diyldi-4,1-phenylene diacetate
CC/C(=C(/CC)\c1ccc(cc1)OC(=O)C)/c2ccc(cc2)OC(=O)C
InChI=1S/C22H24O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h7-14H,5-6H2,1-4H3/b22-21+
NFCAKXYIMSRNLP-QURGRASLSA-N
CSID:2297470, http://www.chemspider.com/Chemical-Structure.2297470.html (accessed 23:54, Apr 26, 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) = 5.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.50 (Adapted Stein & Brown method) Melting Pt (deg C): 75.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.28E-007 (Modified Grain method) Subcooled liquid VP: 2.78E-006 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): 0.06742 log Kow used: 5.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.383E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.79 (KowWin est) Log Kaw used: -5.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9281 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7008 (weeks-months) Biowin4 (Primary Survey Model) : 3.7972 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5173 Biowin6 (MITI Non-Linear Model): 0.2977 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1500 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): 0.000371 Pa (2.78E-006 mm Hg) Log Koa (Koawin est ): 11.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00809 Octanol/air (Koa) model: 0.0478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.226 Mackay model : 0.393 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.0681 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.106 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1064.699951 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.550 Min Fraction sorbed to airborne particulates (phi): 0.31 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.165E+004 Log Koc: 4.620 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.139E+000 L/mol-sec Kb Half-Life at pH 8: 1.938 days Kb Half-Life at pH 7: 19.380 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.762 (BCF = 5779) log Kow used: 5.79 (estimated) Volatilization from Water: Henry LC: 7.75E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.418E+004 hours (591 days) Half-Life from Model Lake : 1.549E+005 hours (6454 days) Removal In Wastewater Treatment: Total removal: 91.01 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.25 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 0.000554 0.0255 1000 Water 5.2 900 1000 Soil 39.2 1.8e+003 1000 Sediment 55.6 8.1e+003 0 Persistence Time: 2.21e+003 hr
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