3-(1-Cyclopropylethoxy)-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]-2(5H)-furanone
CC(C1CC1)OC2=C(C(OC2=O)(C)C)C3=CC=C(C=C3)S(=O)(=O)C
InChI=1S/C18H22O5S/c1-11(12-5-6-12)22-16-15(18(2,3)23-17(16)19)13-7-9-14(10-8-13)24(4,20)21/h7-12H,5-6H2,1-4H3
WTOORHANEMAYPO-UHFFFAOYSA-N
CSID:7995553, http://www.chemspider.com/Chemical-Structure.7995553.html (accessed 14:43, Mar 29, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.39 (Adapted Stein & Brown method) Melting Pt (deg C): 202.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 8.08E-008 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): 226.5 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 219.29 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 : 7.92E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.178E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -7.490 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2236 Biowin2 (Non-Linear Model) : 0.0456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3442 (weeks-months) Biowin4 (Primary Survey Model) : 3.4079 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1182 Biowin6 (MITI Non-Linear Model): 0.0171 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6500 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): 1.08E-005 Pa (8.08E-008 mm Hg) Log Koa (Koawin est ): 9.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 0.000363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 0.0282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.6891 E-12 cm3/molecule-sec Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.925 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 899.8 Log Koc: 2.954 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 = 0.593 (BCF = 3.921) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 7.92E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.384E+006 hours (5.766E+004 days) Half-Life from Model Lake : 1.51E+007 hours (6.29E+005 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.0536 1.56 1000 Water 33.4 900 1000 Soil 66.5 1.8e+003 1000 Sediment 0.0949 8.1e+003 0 Persistence Time: 917 hr
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