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- Double-bond stereo
(2E)-3,7-Dimethyl-2,6-octadien-1-yl (2E)-2-butenoate
C/C=C/C(=O)OC/C=C(\C)/CCC=C(C)C
InChI=1S/C14H22O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h5,7-8,10H,6,9,11H2,1-4H3/b7-5+,13-10+
MQTAGIYIVBMTBT-XZUSAQEFSA-N
CSID:4769858, http://www.chemspider.com/Chemical-Structure.4769858.html (accessed 05:55, Apr 27, 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) = 5.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.06 (Adapted Stein & Brown method) Melting Pt (deg C): 13.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00387 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.115 log Kow used: 5.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.252 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-003 atm-m3/mole Group Method: 1.41E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.015E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.24 (KowWin est) Log Kaw used: -1.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.327 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8159 Biowin2 (Non-Linear Model) : 0.9808 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8481 (weeks ) Biowin4 (Primary Survey Model) : 3.7559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5691 Biowin6 (MITI Non-Linear Model): 0.5084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4735 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): 0.516 Pa (0.00387 mm Hg) Log Koa (Koawin est ): 6.327 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.81E-006 Octanol/air (Koa) model: 5.21E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00021 Mackay model : 0.000465 Octanol/air (Koa) model: 4.17E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.8761 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 200.5360 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.649 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.640 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 86.568748 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 87.137497 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.318 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.316 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000337 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2154 Log Koc: 3.333 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.535E-002 L/mol-sec Kb Half-Life at pH 8: 316.506 days Kb Half-Life at pH 7: 8.665 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.337 (BCF = 2172) log Kow used: 5.24 (estimated) Volatilization from Water: Henry LC: 0.000141 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.713 hours Half-Life from Model Lake : 209.2 hours (8.715 days) Removal In Wastewater Treatment: Total removal: 84.22 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.77 percent Total to Air: 0.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0254 0.255 1000 Water 13.8 360 1000 Soil 60 720 1000 Sediment 26.1 3.24e+003 0 Persistence Time: 577 hr
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