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- Double-bond stereo
4-Hydroxy-3-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]benzaldehyde
O=Cc1ccc(O)c(/C=C/C(O)(C)C)c1
InChI=1S/C12H14O3/c1-12(2,15)6-5-10-7-9(8-13)3-4-11(10)14/h3-8,14-15H,1-2H3/b6-5+
GEZNZIMPYNLYAN-AATRIKPKSA-N
CSID:9140880, http://www.chemspider.com/Chemical-Structure.9140880.html (accessed 19:07, Jul 4, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 346.63 (Adapted Stein & Brown method) Melting Pt (deg C): 117.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.97E-007 (Modified Grain method) Subcooled liquid VP: 6.52E-006 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): 1.079e+004 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21453 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.24E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.004E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -11.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.479 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8659 Biowin2 (Non-Linear Model) : 0.9984 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6100 (weeks-months) Biowin4 (Primary Survey Model) : 3.6331 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6797 Biowin6 (MITI Non-Linear Model): 0.6590 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1127 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): 0.000869 Pa (6.52E-006 mm Hg) Log Koa (Koawin est ): 13.479 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00345 Octanol/air (Koa) model: 7.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.111 Mackay model : 0.216 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 84.9097 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 92.5097 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.512 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.387 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.164 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.38 Log Koc: 1.584 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 = 0.802 (BCF = 6.34) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 7.24E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.161E+010 hours (4.839E+008 days) Half-Life from Model Lake : 1.267E+011 hours (5.279E+009 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 8.06e-007 2.71 1000 Water 24 900 1000 Soil 76 1.8e+003 1000 Sediment 0.0873 8.1e+003 0 Persistence Time: 1.4e+003 hr
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