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4-[3-(1,3,5,8-Tetradecatetraen-1-yl)-2-oxiranyl]butanoate
CCCCCC=CCC=CC=CC=C[C@H]1[C@@H](O1)CCCC(=O)[O-]
InChI=1S/C20H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-19(23-18)16-14-17-20(21)22/h6-7,9-13,15,18-19H,2-5,8,14,16-17H2,1H3,(H,21,22)/p-1
UFPQIRYSPUYQHK-UHFFFAOYSA-M
CSID:21232451, http://www.chemspider.com/Chemical-Structure.21232451.html (accessed 22:24, Apr 23, 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) = 6.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.90 (Adapted Stein & Brown method) Melting Pt (deg C): 159.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-006 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): 0.06046 log Kow used: 6.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4134 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Surfactants-anionic-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.729E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.55 (KowWin est) Log Kaw used: -5.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.296 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4297 Biowin2 (Non-Linear Model) : 0.0790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1497 (weeks ) Biowin4 (Primary Survey Model) : 4.0332 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4175 Biowin6 (MITI Non-Linear Model): 0.0983 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0669 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 12.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 0.485 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.1219 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 250.1819 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.544 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 26.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.460 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.042 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3824 Log Koc: 3.582 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 4.853E+005 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 1.138E+005 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 14.282 seconds [cis-isomer] Ka Half-Life at pH 7: 1.015 minutes [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.55 (estimated) Volatilization from Water: Henry LC: 4.39E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.38E+004 hours (991.7 days) Half-Life from Model Lake : 2.598E+005 hours (1.083E+004 days) Removal In Wastewater Treatment: Total removal: 93.50 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.72 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 0.0251 0.623 1000 Water 4.97 360 1000 Soil 31.5 720 1000 Sediment 63.5 3.24e+003 0 Persistence Time: 1.14e+003 hr
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