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7,7-Dimethyl-11-methylenespiro[5.5]undec-2-ene-3-carbaldehyde
CC1(CCCC(=C)C12CCC(=CC2)C=O)C
InChI=1S/C15H22O/c1-12-5-4-8-14(2,3)15(12)9-6-13(11-16)7-10-15/h6,11H,1,4-5,7-10H2,2-3H3
MJSPQLDLFYGVAU-UHFFFAOYSA-N
CSID:154225, http://www.chemspider.com/Chemical-Structure.154225.html (accessed 09:21, Apr 26, 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) = 5.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 293.79 (Adapted Stein & Brown method) Melting Pt (deg C): 78.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000834 (Modified Grain method) Subcooled liquid VP: 0.00271 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): 0.6621 log Kow used: 5.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.55E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.619E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.53 (KowWin est) Log Kaw used: -1.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5604 Biowin2 (Non-Linear Model) : 0.9745 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3147 (weeks-months) Biowin4 (Primary Survey Model) : 3.4225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7470 Biowin6 (MITI Non-Linear Model): 0.7871 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8096 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): 0.361 Pa (0.00271 mm Hg) Log Koa (Koawin est ): 7.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.3E-006 Octanol/air (Koa) model: 7.98E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0003 Mackay model : 0.000664 Octanol/air (Koa) model: 0.000638 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.8442 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.213 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.320500 E-17 cm3/molecule-sec Half-Life = 0.494 Days (at 7E11 mol/cm3) Half-Life = 11.853 Hrs Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2632 Log Koc: 3.420 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 = 3.560 (BCF = 3630) log Kow used: 5.53 (estimated) Volatilization from Water: Henry LC: 0.000255 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.9 hours Half-Life from Model Lake : 177.4 hours (7.39 days) Removal In Wastewater Treatment: Total removal: 88.82 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.40 percent Total to Air: 0.68 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0762 2.01 1000 Water 5.91 900 1000 Soil 54 1.8e+003 1000 Sediment 40 8.1e+003 0 Persistence Time: 1.6e+003 hr
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