- Double-bond stereo
(2E,4E)-2,4-Heptadienal
CC/C=C/C=C/C=O
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+
SATICYYAWWYRAM-VNKDHWASSA-N
CSID:4446442, http://www.chemspider.com/Chemical-Structure.4446442.html (accessed 03:45, Apr 19, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 167.83 (Adapted Stein & Brown method) Melting Pt (deg C): -44.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.424 (Modified Grain method) MP (exp database): 84.5 deg C Subcooled liquid VP: 1.58 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): 2805 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.40E-005 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.191E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -2.415 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.275 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0882 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2764 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1545 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8704 Biowin6 (MITI Non-Linear Model): 0.9341 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2932 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): 211 Pa (1.58 mm Hg) Log Koa (Koawin est ): 4.275 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-008 Octanol/air (Koa) model: 4.62E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-007 Mackay model : 1.14E-006 Octanol/air (Koa) model: 3.7E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.2593 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.937 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.842400 E-17 cm3/molecule-sec Half-Life = 1.360 Days (at 7E11 mol/cm3) Half-Life = 32.650 Hrs Fraction sorbed to airborne particulates (phi): 8.27E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 31.97 Log Koc: 1.505 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 = 0.732 (BCF = 5.394) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 44.65 hours (1.861 days) Half-Life from Model Lake : 575.1 hours (23.96 days) Removal In Wastewater Treatment: Total removal: 2.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.78 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.684 3.46 1000 Water 33.4 208 1000 Soil 65.8 416 1000 Sediment 0.0939 1.87e+003 0 Persistence Time: 251 hr
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