Try beta.chemspider
5-[(2-Isopropyl-5-methylcyclohexyl)oxy]-5-oxopentanoic acid
O=C(OC1CC(CCC1C(C)C)C)CCCC(=O)O
InChI=1S/C15H26O4/c1-10(2)12-8-7-11(3)9-13(12)19-15(18)6-4-5-14(16)17/h10-13H,4-9H2,1-3H3,(H,16,17)
CTMTYSVTTGVYAW-UHFFFAOYSA-N
CSID:8300881, http://www.chemspider.com/Chemical-Structure.8300881.html (accessed 15:37, Jun 16, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.85 (Adapted Stein & Brown method) Melting Pt (deg C): 123.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-006 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 5.088 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 57.049 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: 1.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.251E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8657 Biowin2 (Non-Linear Model) : 0.9800 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1065 (weeks ) Biowin4 (Primary Survey Model) : 4.0722 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6280 Biowin6 (MITI Non-Linear Model): 0.4674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6264 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): 0.0078 Pa (5.85E-005 mm Hg) Log Koa (Koawin est ): 10.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000385 Octanol/air (Koa) model: 0.0193 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0137 Mackay model : 0.0299 Octanol/air (Koa) model: 0.607 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.5191 E-12 cm3/molecule-sec Half-Life = 0.497 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.965 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0218 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 196.7 Log Koc: 2.294 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.563E-002 L/mol-sec Kb Half-Life at pH 8: 1.405 years Kb Half-Life at pH 7: 14.054 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.943E+005 hours (2.476E+004 days) Half-Life from Model Lake : 6.483E+006 hours (2.701E+005 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 0.026 11.9 1000 Water 14.6 360 1000 Soil 78.1 720 1000 Sediment 7.27 3.24e+003 0 Persistence Time: 824 hr
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