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- Double-bond stereo
Dimethyl [(2E)-3-methoxy-2-propen-1-ylidene]malonate
CO/C=C/C=C(C(=O)OC)C(=O)OC
InChI=1S/C9H12O5/c1-12-6-4-5-7(8(10)13-2)9(11)14-3/h4-6H,1-3H3/b6-4+
NOBNTZJTOBIOHL-GQCTYLIASA-N
CSID:4524023, http://www.chemspider.com/Chemical-Structure.4524023.html (accessed 11:11, Apr 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) = 0.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.21 (Adapted Stein & Brown method) Melting Pt (deg C): -53.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0661 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.682e+004 log Kow used: 0.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5854e+005 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 : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.492E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.25 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6532 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0285 (weeks ) Biowin4 (Primary Survey Model) : 4.0071 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8253 Biowin6 (MITI Non-Linear Model): 0.8423 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4633 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): 8.36 Pa (0.0627 mm Hg) Log Koa (Koawin est ): 6.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E-007 Octanol/air (Koa) model: 6.59E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.3E-005 Mackay model : 2.87E-005 Octanol/air (Koa) model: 5.27E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.5223 E-12 cm3/molecule-sec Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.072 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.050000 E-17 cm3/molecule-sec Half-Life = 0.283 Days (at 7E11 mol/cm3) Half-Life = 6.791 Hrs Fraction sorbed to airborne particulates (phi): 2.08E-005 (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 : 4.138E-003 L/mol-sec Kb Half-Life at pH 8: 5.307 years Kb Half-Life at pH 7: 53.072 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.25 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.114E+004 hours (2131 days) Half-Life from Model Lake : 5.58E+005 hours (2.325E+004 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 0.215 3.7 1000 Water 41.9 360 1000 Soil 57.9 720 1000 Sediment 0.0778 3.24e+003 0 Persistence Time: 453 hr
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