- Double-bond stereo
(2E,4E,6E)-2,4,6-Nonatrienal
CC/C=C/C=C/C=C/C=O
InChI=1S/C9H12O/c1-2-3-4-5-6-7-8-9-10/h3-9H,2H2,1H3/b4-3+,6-5+,8-7+
XHDSWFFUGPJMMN-ARQDATDDSA-N
CSID:20143086, http://www.chemspider.com/Chemical-Structure.20143086.html (accessed 13:32, Mar 29, 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) = 2.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 214.64 (Adapted Stein & Brown method) Melting Pt (deg C): -21.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.172 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 495.9 log Kow used: 2.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2778.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-004 atm-m3/mole Group Method: 6.14E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.216E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.63 (KowWin est) Log Kaw used: -2.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.943 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0758 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2189 (weeks ) Biowin4 (Primary Survey Model) : 4.1170 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8053 Biowin6 (MITI Non-Linear Model): 0.8763 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1462 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): 21.3 Pa (0.16 mm Hg) Log Koa (Koawin est ): 4.943 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.41E-007 Octanol/air (Koa) model: 2.15E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.08E-006 Mackay model : 1.12E-005 Octanol/air (Koa) model: 1.72E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.9573 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 113.4173 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.200 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.132 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.698350 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.267100 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.641 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 21.706 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 8.16E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.8 Log Koc: 2.036 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.323 (BCF = 21.02) log Kow used: 2.63 (estimated) Volatilization from Water: Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 112.5 hours (4.686 days) Half-Life from Model Lake : 1325 hours (55.2 days) Removal In Wastewater Treatment: Total removal: 3.86 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.41 percent Total to Air: 0.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.246 2.26 1000 Water 26.6 360 1000 Soil 72.9 720 1000 Sediment 0.23 3.24e+003 0 Persistence Time: 442 hr
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