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6,8-Dimethoxy-3-(methoxymethoxy)-2-[(methylsulfinyl)acetyl]-1-naphthyl acetate
CC(=O)Oc1c2c(cc(cc2OC)OC)cc(c1C(=O)CS(=O)C)OCOC
InChI=1S/C19H22O8S/c1-11(20)27-19-17-12(6-13(24-3)8-15(17)25-4)7-16(26-10-23-2)18(19)14(21)9-28(5)22/h6-8H,9-10H2,1-5H3
VYUBDSCXDJATFC-UHFFFAOYSA-N
CSID:13167579, http://www.chemspider.com/Chemical-Structure.13167579.html (accessed 04:13, Jul 4, 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) = 1.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.88 (Adapted Stein & Brown method) Melting Pt (deg C): 227.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.65E-011 (Modified Grain method) Subcooled liquid VP: 4E-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): 320.2 log Kow used: 1.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1447 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.88E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.470E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.07 (KowWin est) Log Kaw used: -18.114 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7815 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2268 (months ) Biowin4 (Primary Survey Model) : 3.6839 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6653 Biowin6 (MITI Non-Linear Model): 0.2960 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2607 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): 5.33E-007 Pa (4E-009 mm Hg) Log Koa (Koawin est ): 19.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.63 Octanol/air (Koa) model: 3.75E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 272.4741 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.264 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 49.69 Log Koc: 1.696 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec Kb Half-Life at pH 8: 6.143 days Kb Half-Life at pH 7: 61.430 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.714 (BCF = 0.1931) log Kow used: 1.07 (estimated) Volatilization from Water: Henry LC: 1.88E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.309E+016 hours (2.629E+015 days) Half-Life from Model Lake : 6.883E+017 hours (2.868E+016 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 6.58e-011 0.942 1000 Water 42.3 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 0.092 1.3e+004 0 Persistence Time: 1.31e+003 hr
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