- Double-bond stereo
(3E)-3-Hexen-1-yl (2Z)-2-methyl-2-pentenoate
CC/C=C/CCOC(=O)/C(=C\CC)/C
InChI=1S/C12H20O2/c1-4-6-7-8-10-14-12(13)11(3)9-5-2/h6-7,9H,4-5,8,10H2,1-3H3/b7-6+,11-9-
RTISFZCHFHFOOK-FKTQTOOFSA-N
CSID:4945997, http://www.chemspider.com/Chemical-Structure.4945997.html (accessed 19:06, Mar 28, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 253.72 (Adapted Stein & Brown method) Melting Pt (deg C): 2.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0223 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.69 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-003 atm-m3/mole Group Method: 6.89E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.490E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -1.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.771 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9367 Biowin2 (Non-Linear Model) : 0.9979 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2039 (weeks ) Biowin4 (Primary Survey Model) : 4.0626 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6894 Biowin6 (MITI Non-Linear Model): 0.7626 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3349 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): 2.93 Pa (0.022 mm Hg) Log Koa (Koawin est ): 5.771 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E-006 Octanol/air (Koa) model: 1.45E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.69E-005 Mackay model : 8.18E-005 Octanol/air (Koa) model: 1.16E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.1405 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 99.7405 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.393 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.287 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 20.393749 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.349 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 5.94E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 771 Log Koc: 2.887 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.522E-003 L/mol-sec Kb Half-Life at pH 8: 14.428 years Kb Half-Life at pH 7: 144.275 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.703 (BCF = 504.4) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.62 hours Half-Life from Model Lake : 146.1 hours (6.086 days) Removal In Wastewater Treatment: Total removal: 59.46 percent Total biodegradation: 0.43 percent Total sludge adsorption: 47.86 percent Total to Air: 11.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.138 0.909 1000 Water 16 360 1000 Soil 78.8 720 1000 Sediment 5.12 3.24e+003 0 Persistence Time: 434 hr
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