3-Methoxy-4-(2-nonanyloxy)benzaldehyde
CCCCCCCC(C)Oc1ccc(cc1OC)C=O
InChI=1S/C17H26O3/c1-4-5-6-7-8-9-14(2)20-16-11-10-15(13-18)12-17(16)19-3/h10-14H,4-9H2,1-3H3
JLFJSMPCMXOZNS-UHFFFAOYSA-N
CSID:2072586, http://www.chemspider.com/Chemical-Structure.2072586.html (accessed 12:14, 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) = 5.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.66 (Adapted Stein & Brown method) Melting Pt (deg C): 114.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.75E-006 (Modified Grain method) Subcooled liquid VP: 7.36E-005 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): 0.581 log Kow used: 5.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25244 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-007 atm-m3/mole Group Method: 4.66E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.147E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.21 (KowWin est) Log Kaw used: -4.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.942 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2719 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7884 (weeks ) Biowin4 (Primary Survey Model) : 4.0660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9575 Biowin6 (MITI Non-Linear Model): 0.9412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4620 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): 0.00981 Pa (7.36E-005 mm Hg) Log Koa (Koawin est ): 9.942 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000306 Octanol/air (Koa) model: 0.00215 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0239 Octanol/air (Koa) model: 0.147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.2470 E-12 cm3/molecule-sec Half-Life = 0.213 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.554 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1987 Log Koc: 3.298 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 = 3.312 (BCF = 2052) log Kow used: 5.21 (estimated) Volatilization from Water: Henry LC: 0.000466 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.799 hours Half-Life from Model Lake : 181.3 hours (7.556 days) Removal In Wastewater Treatment: Total removal: 84.09 percent Total biodegradation: 0.69 percent Total sludge adsorption: 81.17 percent Total to Air: 2.24 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.55 5.11 1000 Water 12.8 360 1000 Soil 63.9 720 1000 Sediment 22.7 3.24e+003 0 Persistence Time: 542 hr
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