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- Charge
- Double-bond stereo
(2Z)-3-Methoxy-2-butenoate
C/C(=C/C(=O)[O-])/OC
InChI=1S/C5H8O3/c1-4(8-2)3-5(6)7/h3H,1-2H3,(H,6,7)/p-1/b4-3-
BNKISRDHFGXPMO-ARJAWSKDSA-M
CSID:4612472, http://www.chemspider.com/Chemical-Structure.4612472.html (accessed 15:47, May 21, 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) = 0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.20 (Adapted Stein & Brown method) Melting Pt (deg C): 22.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.227 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.936e+005 log Kow used: 0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.804e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.20E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.791E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.14 (KowWin est) Log Kaw used: -5.765 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4176 Biowin2 (Non-Linear Model) : 0.1936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2985 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0560 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5563 Biowin6 (MITI Non-Linear Model): 0.5667 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5329 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): 27.9 Pa (0.209 mm Hg) Log Koa (Koawin est ): 5.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E-007 Octanol/air (Koa) model: 1.97E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.89E-006 Mackay model : 8.61E-006 Octanol/air (Koa) model: 1.58E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.0251 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.129 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 6.25E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.14 (estimated) Volatilization from Water: Henry LC: 4.2E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.502E+004 hours (625.9 days) Half-Life from Model Lake : 1.64E+005 hours (6832 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 0.404 2.73 1000 Water 40.7 208 1000 Soil 58.8 416 1000 Sediment 0.0713 1.87e+003 0 Persistence Time: 262 hr
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