4-Methoxy-3-methylbenzaldehyde
Cc1cc(ccc1OC)C=O
InChI=1S/C9H10O2/c1-7-5-8(6-10)3-4-9(7)11-2/h3-6H,1-2H3
MYLBIQHZWFWSMH-UHFFFAOYSA-N
CSID:109581, http://www.chemspider.com/Chemical-Structure.109581.html (accessed 15:56, Dec 9, 2023)
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) = 2.34 Log Kow (Exper. database match) = 2.23 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.07 (Adapted Stein & Brown method) Melting Pt (deg C): 30.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0398 (Modified Grain method) BP (exp database): 80-85 @ 1 mm Hg deg C Subcooled liquid VP: 0.0442 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): 943.8 log Kow used: 2.23 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1018.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-007 atm-m3/mole Group Method: 2.45E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.333E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.23 (exp database) Log Kaw used: -4.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1473 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7566 (weeks ) Biowin4 (Primary Survey Model) : 3.8363 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9385 Biowin6 (MITI Non-Linear Model): 0.9500 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3990 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): 5.89 Pa (0.0442 mm Hg) Log Koa (Koawin est ): 6.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.09E-007 Octanol/air (Koa) model: 1.16E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.84E-005 Mackay model : 4.07E-005 Octanol/air (Koa) model: 9.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5244 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.96E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.45 Log Koc: 1.585 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 = 1.017 (BCF = 10.4) log Kow used: 2.23 (expkow database) Volatilization from Water: Henry LC: 2.45E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 30.54 hours (1.272 days) Half-Life from Model Lake : 435.9 hours (18.16 days) Removal In Wastewater Treatment: Total removal: 3.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.40 percent Total to Air: 1.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.13 9.68 1000 Water 28.8 360 1000 Soil 69.9 720 1000 Sediment 0.134 3.24e+003 0 Persistence Time: 410 hr
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