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2-(4-Sulfamoylphenoxy)ethyl 8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxylate
O=S(=O)(N)c3ccc(OCCOC(=O)c2cc(OC)c1OCCOc1c2)cc3
InChI=1S/C18H19NO8S/c1-23-15-10-12(11-16-17(15)26-8-7-25-16)18(20)27-9-6-24-13-2-4-14(5-3-13)28(19,21)22/h2-5,10-11H,6-9H2,1H3,(H2,19,21,22)
DXZLBWHWHXWXSO-UHFFFAOYSA-N
CSID:6703798, http://www.chemspider.com/Chemical-Structure.6703798.html (accessed 21:57, Jun 15, 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) = -0.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.98 (Adapted Stein & Brown method) Melting Pt (deg C): 228.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-011 (Modified Grain method) Subcooled liquid VP: 3.75E-009 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): 5278 log Kow used: -0.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35992 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 : 1.17E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.501E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.35 (KowWin est) Log Kaw used: -12.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.970 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1834 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months) Biowin4 (Primary Survey Model) : 3.5339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2215 Biowin6 (MITI Non-Linear Model): 0.0188 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3822 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): 5E-007 Pa (3.75E-009 mm Hg) Log Koa (Koawin est ): 11.970 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6 Octanol/air (Koa) model: 0.229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 248.0731 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.517 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.425000 E-17 cm3/molecule-sec Half-Life = 0.136 Days (at 7E11 mol/cm3) Half-Life = 3.265 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (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 : 4.257E-003 L/mol-sec Kb Half-Life at pH 8: 5.159 years Kb Half-Life at pH 7: 51.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.35 (estimated) Volatilization from Water: Henry LC: 1.17E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.013E+011 hours (4.219E+009 days) Half-Life from Model Lake : 1.105E+012 hours (4.602E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 5.85e-005 0.786 1000 Water 46.2 900 1000 Soil 53.8 1.8e+003 1000 Sediment 0.089 8.1e+003 0 Persistence Time: 976 hr
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