- Double-bond stereo
(2Z)-4-{[1-(Methacryloyloxy)-2-butanyl]oxy}-4-oxo-2-butenoic acid
CCC(COC(=O)C(=C)C)OC(=O)/C=C\C(=O)O
InChI=1S/C12H16O6/c1-4-9(7-17-12(16)8(2)3)18-11(15)6-5-10(13)14/h5-6,9H,2,4,7H2,1,3H3,(H,13,14)/b6-5-
UKTFKFNAQNTBGK-WAYWQWQTSA-N
CSID:4943074, http://www.chemspider.com/Chemical-Structure.4943074.html (accessed 02:06, 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) = 2.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.42 (Adapted Stein & Brown method) Melting Pt (deg C): 40.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000162 (Modified Grain method) Subcooled liquid VP: 0.000222 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): 233.9 log Kow used: 2.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2859.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Methacrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-012 atm-m3/mole Group Method: 1.41E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.335E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.77 (KowWin est) Log Kaw used: -10.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0466 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2779 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3215 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8921 Biowin6 (MITI Non-Linear Model): 0.8876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7995 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0296 Pa (0.000222 mm Hg) Log Koa (Koawin est ): 12.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000101 Octanol/air (Koa) model: 1.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00365 Mackay model : 0.00804 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.4053 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 34.3363 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.842 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.738 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.225000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec [Trans-] Half-Life = 22.452 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.955 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00585 (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 : 6.113E-002 L/mol-sec Kb Half-Life at pH 8: 131.238 days Kb Half-Life at pH 7: 3.593 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.77 (estimated) Volatilization from Water: Henry LC: 1.41E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.647E+009 hours (2.77E+008 days) Half-Life from Model Lake : 7.251E+010 hours (3.021E+009 days) Removal In Wastewater Treatment: Total removal: 4.15 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.04 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 4.2e-006 5.73 1000 Water 19.2 208 1000 Soil 80.7 416 1000 Sediment 0.168 1.87e+003 0 Persistence Time: 460 hr
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