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- Double-bond stereo
3,7-Dimethyl-1,6-octadien-3-yl (2E)-3-phenylacrylate
CC(=CCCC(C)(C=C)OC(=O)/C=C/c1ccccc1)C
InChI=1S/C19H24O2/c1-5-19(4,15-9-10-16(2)3)21-18(20)14-13-17-11-7-6-8-12-17/h5-8,10-14H,1,9,15H2,2-4H3/b14-13+
DPFUEXLIKDHJNB-BUHFOSPRSA-N
CSID:4511747, http://www.chemspider.com/Chemical-Structure.4511747.html (accessed 06:24, Jun 1, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 355.04 (Adapted Stein & Brown method) Melting Pt (deg C): 84.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.68E-005 (Modified Grain method) Subcooled liquid VP: 0.0001 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.05483 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13885 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.829E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -2.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7305 Biowin2 (Non-Linear Model) : 0.9579 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5208 (weeks-months) Biowin4 (Primary Survey Model) : 3.5178 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4557 Biowin6 (MITI Non-Linear Model): 0.2404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2131 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0133 Pa (0.0001 mm Hg) Log Koa (Koawin est ): 9.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000225 Octanol/air (Koa) model: 0.000344 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00806 Mackay model : 0.0177 Octanol/air (Koa) model: 0.0267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 137.7743 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 140.4343 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.932 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 44.224998 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 45.274998 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.622 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.607 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0129 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.025E+004 Log Koc: 4.605 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.322E-003 L/mol-sec Kb Half-Life at pH 8: 5.082 years Kb Half-Life at pH 7: 50.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.205 (BCF = 1.605e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 4.1E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 25.8 hours (1.075 days) Half-Life from Model Lake : 422.9 hours (17.62 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.44 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00854 0.466 1000 Water 2.9 900 1000 Soil 32.1 1.8e+003 1000 Sediment 64.9 8.1e+003 0 Persistence Time: 2.69e+003 hr
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