4-Isopropyl-1-cyclohexene-1-carbaldehyde
CC(C)C1CCC(=CC1)C=O
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,7-8,10H,4-6H2,1-2H3
AEVLWICMAHGAMS-UHFFFAOYSA-N
CSID:80763, http://www.chemspider.com/Chemical-Structure.80763.html (accessed 23:43, 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) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 213.94 (Adapted Stein & Brown method) Melting Pt (deg C): -5.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods) BP (exp database): 223 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 103.2 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1308.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-004 atm-m3/mole Group Method: 1.62E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.174E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -2.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.524 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9597 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8851 (weeks ) Biowin4 (Primary Survey Model) : 3.8247 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6986 Biowin6 (MITI Non-Linear Model): 0.8057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2395 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): 14 Pa (0.105 mm Hg) Log Koa (Koawin est ): 5.524 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-007 Octanol/air (Koa) model: 8.2E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-006 Mackay model : 1.71E-005 Octanol/air (Koa) model: 6.56E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 56.4655 E-12 cm3/molecule-sec Half-Life = 0.189 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.273 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec Half-Life = 0.969 Days (at 7E11 mol/cm3) Half-Life = 23.249 Hrs Fraction sorbed to airborne particulates (phi): 1.24E-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 = 1.875 (BCF = 75.06) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.718 hours Half-Life from Model Lake : 165.8 hours (6.91 days) Removal In Wastewater Treatment: Total removal: 16.27 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.36 percent Total to Air: 6.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.528 3.8 1000 Water 20.4 360 1000 Soil 78.4 720 1000 Sediment 0.655 3.24e+003 0 Persistence Time: 422 hr
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