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4-(Heptyloxy)-3-methoxybenzaldehyde
CCCCCCCOc1ccc(cc1OC)C=O
InChI=1S/C15H22O3/c1-3-4-5-6-7-10-18-14-9-8-13(12-16)11-15(14)17-2/h8-9,11-12H,3-7,10H2,1-2H3
ICALILSAQCFUHV-UHFFFAOYSA-N
CSID:196828, http://www.chemspider.com/Chemical-Structure.196828.html (accessed 22:44, May 9, 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) = 4.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 344.38 (Adapted Stein & Brown method) Melting Pt (deg C): 105.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.92E-005 (Modified Grain method) Subcooled liquid VP: 0.000179 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): 4.992 log Kow used: 4.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6062 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-007 atm-m3/mole Group Method: 1.41E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.927E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (KowWin est) Log Kaw used: -4.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.279 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2852 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8504 (weeks ) Biowin4 (Primary Survey Model) : 4.1065 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0912 Biowin6 (MITI Non-Linear Model): 0.9750 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7075 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): 0.0239 Pa (0.000179 mm Hg) Log Koa (Koawin est ): 9.279 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000126 Octanol/air (Koa) model: 0.000467 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00452 Mackay model : 0.00996 Octanol/air (Koa) model: 0.036 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.7265 E-12 cm3/molecule-sec Half-Life = 0.245 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.935 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00724 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 665.2 Log Koc: 2.823 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 = 2.612 (BCF = 409.6) log Kow used: 4.30 (estimated) Volatilization from Water: Henry LC: 0.000141 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8.184 hours Half-Life from Model Lake : 222 hours (9.248 days) Removal In Wastewater Treatment: Total removal: 47.85 percent Total biodegradation: 0.42 percent Total sludge adsorption: 43.90 percent Total to Air: 3.53 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.704 5.87 1000 Water 18.9 360 1000 Soil 75.7 720 1000 Sediment 4.65 3.24e+003 0 Persistence Time: 456 hr
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