(3,4,5-Trimethoxyphenyl)acetaldehyde
COc1cc(cc(c1OC)OC)CC=O
InChI=1S/C11H14O4/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h5-7H,4H2,1-3H3
PDZYOCOHQGFKLC-UHFFFAOYSA-N
CSID:2282833, http://www.chemspider.com/Chemical-Structure.2282833.html (accessed 19:31, Mar 28, 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) = 1.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 305.95 (Adapted Stein & Brown method) Melting Pt (deg C): 81.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000415 (Modified Grain method) Subcooled liquid VP: 0.00142 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): 4887 log Kow used: 1.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 870.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.349E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.05 (KowWin est) Log Kaw used: -7.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.385 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3825 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5077 (weeks-months) Biowin4 (Primary Survey Model) : 3.9039 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0458 Biowin6 (MITI Non-Linear Model): 0.9658 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9413 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.189 Pa (0.00142 mm Hg) Log Koa (Koawin est ): 8.385 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-005 Octanol/air (Koa) model: 5.96E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000572 Mackay model : 0.00127 Octanol/air (Koa) model: 0.00474 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.9492 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 99.57 Log Koc: 1.998 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 = 0.111 (BCF = 1.29) log Kow used: 1.05 (estimated) Volatilization from Water: Henry LC: 1.13E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.512E+005 hours (3.13E+004 days) Half-Life from Model Lake : 8.196E+006 hours (3.415E+005 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0124 1.15 1000 Water 41.1 900 1000 Soil 58.8 1.8e+003 1000 Sediment 0.0878 8.1e+003 0 Persistence Time: 970 hr
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