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- Double-bond stereo
(2E,4E,7E)-2,4,7-Tridecatrienal
CCCCC/C=C/C/C=C/C=C/C=O
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6+,10-9+,12-11+
BIXIZZVISIZZDM-NRSJTBBXSA-N
CSID:4446485, http://www.chemspider.com/Chemical-Structure.4446485.html (accessed 21:48, Jun 15, 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) = 4.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.35 (Adapted Stein & Brown method) Melting Pt (deg C): 21.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00446 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.743 log Kow used: 4.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.52E-004 atm-m3/mole Group Method: 2.94E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.965E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.59 (KowWin est) Log Kaw used: -1.733 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0491 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0949 (weeks ) Biowin4 (Primary Survey Model) : 4.0360 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8361 Biowin6 (MITI Non-Linear Model): 0.8865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2502 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): 0.595 Pa (0.00446 mm Hg) Log Koa (Koawin est ): 6.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-006 Octanol/air (Koa) model: 5.16E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000182 Mackay model : 0.000403 Octanol/air (Koa) model: 4.13E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.7830 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 135.3830 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.004 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.948 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.842400 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.842400 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.987 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.320 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000293 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1259 Log Koc: 3.100 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 = 2.835 (BCF = 684.3) log Kow used: 4.59 (estimated) Volatilization from Water: Henry LC: 2.94E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.03 hours (1.21 days) Half-Life from Model Lake : 433 hours (18.04 days) Removal In Wastewater Treatment: Total removal: 61.02 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.89 percent Total to Air: 0.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.103 0.999 1000 Water 20.5 360 1000 Soil 69.9 720 1000 Sediment 9.55 3.24e+003 0 Persistence Time: 495 hr
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