Try beta.chemspider
2,6,10-Trimethyl-9-undecenal
CC(CCCC(C)C=O)CCC=C(C)C
InChI=1S/C14H26O/c1-12(2)7-5-8-13(3)9-6-10-14(4)11-15/h7,11,13-14H,5-6,8-10H2,1-4H3
UEGBWDUVDAKUGA-UHFFFAOYSA-N
CSID:88859, http://www.chemspider.com/Chemical-Structure.88859.html (accessed 04:54, May 6, 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) = 5.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 266.71 (Adapted Stein & Brown method) Melting Pt (deg C): 4.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0111 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.9069 log Kow used: 5.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.3569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-003 atm-m3/mole Group Method: 1.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.388E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.42 (KowWin est) Log Kaw used: -1.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.484 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9320 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7566 (weeks ) Biowin4 (Primary Survey Model) : 3.7409 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6513 Biowin6 (MITI Non-Linear Model): 0.7774 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3651 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): 1.49 Pa (0.0112 mm Hg) Log Koa (Koawin est ): 6.484 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.01E-006 Octanol/air (Koa) model: 7.48E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.26E-005 Mackay model : 0.000161 Octanol/air (Koa) model: 5.99E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2227 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 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): 0.000117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1500 Log Koc: 3.176 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 = 3.475 (BCF = 2982) log Kow used: 5.42 (estimated) Volatilization from Water: Henry LC: 0.00162 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.004 hours Half-Life from Model Lake : 143.5 hours (5.978 days) Removal In Wastewater Treatment: Total removal: 88.37 percent Total biodegradation: 0.69 percent Total sludge adsorption: 83.45 percent Total to Air: 4.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0547 0.489 1000 Water 10.7 360 1000 Soil 60.1 720 1000 Sediment 29.1 3.24e+003 0 Persistence Time: 575 hr
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