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Ethyl 3-{5-[(2,2-dimethyl-1,3-dioxolan-4-yl)(hydroxy)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl}acrylate
CCOC(=O)C=CC1C(OC(O1)(C)C)C(C2COC(O2)(C)C)O
InChI=1S/C16H26O7/c1-6-19-12(17)8-7-10-14(23-16(4,5)21-10)13(18)11-9-20-15(2,3)22-11/h7-8,10-11,13-14,18H,6,9H2,1-5H3
IRSBSJCQLYNPLV-UHFFFAOYSA-N
CSID:434427, http://www.chemspider.com/Chemical-Structure.434427.html (accessed 04:56, Jun 1, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.27 (Adapted Stein & Brown method) Melting Pt (deg C): 148.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-008 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 31.14 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.968E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -13.541 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.971 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8341 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3103 (weeks-months) Biowin4 (Primary Survey Model) : 3.3836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4455 Biowin6 (MITI Non-Linear Model): 0.0542 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2432 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): 3.4E-005 Pa (2.55E-007 mm Hg) Log Koa (Koawin est ): 16.971 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0882 Octanol/air (Koa) model: 2.3E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.761 Mackay model : 0.876 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.4357 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.0957 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.822 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.756 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec Kb Half-Life at pH 8: 2.486 years Kb Half-Life at pH 7: 24.859 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.939 (BCF = 86.82) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 7.04E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.512E+012 hours (6.298E+010 days) Half-Life from Model Lake : 1.649E+013 hours (6.871E+011 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 2.53e-008 3.39 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.72 8.1e+003 0 Persistence Time: 1.83e+003 hr
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