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- Double-bond stereo
(2E)-3-[4-(2-Methyl-2-propanyl)phenyl]acrylaldehyde
CC(C)(C)c1ccc(cc1)/C=C/C=O
InChI=1S/C13H16O/c1-13(2,3)12-8-6-11(7-9-12)5-4-10-14/h4-10H,1-3H3/b5-4+
ICSATJUWLAEQQU-SNAWJCMRSA-N
CSID:4896616, http://www.chemspider.com/Chemical-Structure.4896616.html (accessed 23:20, Apr 25, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 278.61 (Adapted Stein & Brown method) Melting Pt (deg C): 45.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00395 (Modified Grain method) Subcooled liquid VP: 0.00603 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): 32.88 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.409 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.14E-006 atm-m3/mole Group Method: 7.39E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.976E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -3.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.501 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7586 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5933 (weeks-months) Biowin4 (Primary Survey Model) : 3.6193 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6775 Biowin6 (MITI Non-Linear Model): 0.6961 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1431 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): 0.804 Pa (0.00603 mm Hg) Log Koa (Koawin est ): 7.501 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.73E-006 Octanol/air (Koa) model: 7.78E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000135 Mackay model : 0.000298 Octanol/air (Koa) model: 0.000622 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.5945 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 43.1785 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.162 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.000217 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 793.1 Log Koc: 2.899 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 = 2.170 (BCF = 148) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 7.39E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1088 hours (45.35 days) Half-Life from Model Lake : 1.199E+004 hours (499.6 days) Removal In Wastewater Treatment: Total removal: 19.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 19.17 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.24 6.09 1000 Water 17.4 900 1000 Soil 80.2 1.8e+003 1000 Sediment 2.17 8.1e+003 0 Persistence Time: 1.09e+003 hr
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