2,6-Dimethyl-5-heptenal
CC(CCC=C(C)C)C=O
InChI=1S/C9H16O/c1-8(2)5-4-6-9(3)7-10/h5,7,9H,4,6H2,1-3H3
YGFGZTXGYTUXBA-UHFFFAOYSA-N
CSID:54976, http://www.chemspider.com/Chemical-Structure.54976.html (accessed 18:44, 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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.94 (Adapted Stein & Brown method) Melting Pt (deg C): -39.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.759 (Mean VP of Antoine & Grain methods) BP (exp database): 120.05 @ 99.8 mm Hg deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 212 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1609.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.12E-004 atm-m3/mole Group Method: 2.39E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.606E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: -1.679 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9654 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9116 (weeks ) Biowin4 (Primary Survey Model) : 3.8421 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7619 Biowin6 (MITI Non-Linear Model): 0.8877 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5325 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): 92 Pa (0.69 mm Hg) Log Koa (Koawin est ): 4.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.26E-008 Octanol/air (Koa) model: 1.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.18E-006 Mackay model : 2.61E-006 Octanol/air (Koa) model: 1.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.8812 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.108 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1.89E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 80.06 Log Koc: 1.903 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 = 1.640 (BCF = 43.69) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.109 hours Half-Life from Model Lake : 144.1 hours (6.005 days) Removal In Wastewater Treatment: Total removal: 15.43 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.58 percent Total to Air: 9.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0837 0.496 1000 Water 20.8 360 1000 Soil 78.7 720 1000 Sediment 0.375 3.24e+003 0 Persistence Time: 393 hr
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