- Double-bond stereo
(3Z)-3-Hexen-1-yl (2Z)-2-methyl-2-butenoate
CC/C=C\CCOC(=O)/C(=C\C)/C
InChI=1S/C11H18O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h5-7H,4,8-9H2,1-3H3/b7-6-,10-5-
JNWQKXUWZWKUAY-BHHIIOOYSA-N
CSID:17347415, http://www.chemspider.com/Chemical-Structure.17347415.html (accessed 15:45, Dec 5, 2023)
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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 235.97 (Adapted Stein & Brown method) Melting Pt (deg C): -8.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0572 (Mean VP of Antoine & Grain methods) MP (exp database): <25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.73 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.24E-004 atm-m3/mole Group Method: 4.06E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.781E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -1.473 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.403 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9434 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2349 (weeks ) Biowin4 (Primary Survey Model) : 4.0828 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6817 Biowin6 (MITI Non-Linear Model): 0.7581 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3089 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): 7.27 Pa (0.0545 mm Hg) Log Koa (Koawin est ): 5.403 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.13E-007 Octanol/air (Koa) model: 6.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.49E-005 Mackay model : 3.3E-005 Octanol/air (Koa) model: 4.97E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.1752 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 98.7752 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.408 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.299 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): 2.4E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 418 Log Koc: 2.621 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 = 2.325 (BCF = 211.2) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 0.000406 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.324 hours Half-Life from Model Lake : 149.5 hours (6.228 days) Removal In Wastewater Treatment: Total removal: 36.74 percent Total biodegradation: 0.26 percent Total sludge adsorption: 25.07 percent Total to Air: 11.40 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.14 0.912 1000 Water 17.6 360 1000 Soil 80.3 720 1000 Sediment 1.93 3.24e+003 0 Persistence Time: 421 hr
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