4-Isopropyl-1,3-cyclohexadiene-1-carbaldehyde
CC(C)C1=CC=C(CC1)C=O
InChI=1S/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,5,7-8H,4,6H2,1-2H3
MKVBITWQDIIUMF-UHFFFAOYSA-N
CSID:459167, http://www.chemspider.com/Chemical-Structure.459167.html (accessed 23:49, Apr 19, 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) = 3.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 220.34 (Adapted Stein & Brown method) Melting Pt (deg C): 4.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.129 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 124.6 log Kow used: 3.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1742.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.046E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.26 (KowWin est) Log Kaw used: -2.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.518 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9607 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8895 (weeks ) Biowin4 (Primary Survey Model) : 3.8276 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6786 Biowin6 (MITI Non-Linear Model): 0.8025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2466 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): 16 Pa (0.12 mm Hg) Log Koa (Koawin est ): 5.518 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E-007 Octanol/air (Koa) model: 8.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.77E-006 Mackay model : 1.5E-005 Octanol/air (Koa) model: 6.47E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8502 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.168 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 35.591396 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.366 Min Fraction sorbed to airborne particulates (phi): 1.09E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 161.4 Log Koc: 2.208 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 = 1.810 (BCF = 64.53) log Kow used: 3.26 (estimated) Volatilization from Water: Henry LC: 0.000135 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.566 hours Half-Life from Model Lake : 174.4 hours (7.267 days) Removal In Wastewater Treatment: Total removal: 14.21 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.20 percent Total to Air: 5.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0833 0.581 1000 Water 21 360 1000 Soil 78.3 720 1000 Sediment 0.577 3.24e+003 0 Persistence Time: 422 hr
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