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3-(4-Hydroxy-4-methylpentyl)-3-cyclohexene-1-carbaldehyde
CC(C)(CCCC1=CCCC(C1)C=O)O
InChI=1S/C13H22O2/c1-13(2,15)8-4-7-11-5-3-6-12(9-11)10-14/h5,10,12,15H,3-4,6-9H2,1-2H3
OLXLPKQCGWYRFQ-UHFFFAOYSA-N
CSID:142367, http://www.chemspider.com/Chemical-Structure.142367.html (accessed 22:25, Jun 3, 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) = 3.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 307.07 (Adapted Stein & Brown method) Melting Pt (deg C): 77.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-005 (Modified Grain method) Subcooled liquid VP: 8.57E-005 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): 184.6 log Kow used: 3.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1579.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-008 atm-m3/mole Group Method: 1.94E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.093E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.32 (KowWin est) Log Kaw used: -5.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7481 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5446 (weeks-months) Biowin4 (Primary Survey Model) : 3.5875 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7923 Biowin6 (MITI Non-Linear Model): 0.8224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1491 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): 0.0114 Pa (8.57E-005 mm Hg) Log Koa (Koawin est ): 9.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000263 Octanol/air (Koa) model: 0.00049 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00939 Mackay model : 0.0206 Octanol/air (Koa) model: 0.0377 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.2340 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.009 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.015 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.82 Log Koc: 1.632 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 = 1.853 (BCF = 71.29) log Kow used: 3.32 (estimated) Volatilization from Water: Henry LC: 1.94E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.377E+005 hours (1.824E+004 days) Half-Life from Model Lake : 4.775E+006 hours (1.989E+005 days) Removal In Wastewater Treatment: Total removal: 9.54 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.39 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 0.00882 0.486 1000 Water 14.6 900 1000 Soil 84.7 1.8e+003 1000 Sediment 0.69 8.1e+003 0 Persistence Time: 1.41e+003 hr
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