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- Double-bond stereo
(2E)-3-(3-Pentyl-2-oxiranyl)acrylaldehyde
CCCCCC1C(O1)/C=C/C=O
InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+
HIOMEXREAUSUBP-FNORWQNLSA-N
CSID:4509321, http://www.chemspider.com/Chemical-Structure.4509321.html (accessed 16:14, Apr 25, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 243.08 (Adapted Stein & Brown method) Melting Pt (deg C): 17.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0393 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1153 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Epoxides Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.545E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -4.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.842 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7132 Biowin2 (Non-Linear Model) : 0.9980 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1394 (weeks ) Biowin4 (Primary Survey Model) : 4.0610 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8598 Biowin6 (MITI Non-Linear Model): 0.8630 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3399 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): 5.05 Pa (0.0379 mm Hg) Log Koa (Koawin est ): 6.842 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.94E-007 Octanol/air (Koa) model: 1.71E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.14E-005 Mackay model : 4.75E-005 Octanol/air (Koa) model: 0.000136 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.2584 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 44.8424 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.037 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.862 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-] Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 3.45E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.32 Log Koc: 1.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 1.129E+003 L/mol-sec [cis-isomer] Total Ka (acid-catalyzed) at 25 deg C : 2.646E+002 L/mol-sec [trans-isomer] Ka Half-Life at pH 7: 1.706 hours [cis-isomer] Ka Half-Life at pH 7: 7.276 hours [trans-isomer] Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.865 (BCF = 7.321) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 3.77E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2016 hours (83.99 days) Half-Life from Model Lake : 2.21E+004 hours (920.8 days) Removal In Wastewater Treatment: Total removal: 2.29 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.593 5.95 1000 Water 30.8 360 1000 Soil 68.4 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 433 hr
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