- 4 of 4 defined stereocentres
(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyl (2R)-2-hydroxypropanoate
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H](C)O)C(C)C
InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10-,11+,12-/m1/s1
UJNOLBSYLSYIBM-WISYIIOYSA-N
CSID:2006702, http://www.chemspider.com/Chemical-Structure.2006702.html (accessed 12:53, 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): 297.71 (Adapted Stein & Brown method) Melting Pt (deg C): 47.66 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69E-005 (Modified Grain method) Subcooled liquid VP: 0.000156 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): 141.4 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 732.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.059E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -2.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.417 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9718 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9948 (weeks ) Biowin4 (Primary Survey Model) : 3.8767 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5345 Biowin6 (MITI Non-Linear Model): 0.3974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2490 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): 0.0208 Pa (0.000156 mm Hg) Log Koa (Koawin est ): 5.417 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000144 Octanol/air (Koa) model: 6.41E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00518 Mackay model : 0.0114 Octanol/air (Koa) model: 5.13E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.7805 E-12 cm3/molecule-sec Half-Life = 0.515 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.177 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00829 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 54.6 Log Koc: 1.737 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.787E-001 L/mol-sec Kb Half-Life at pH 8: 28.786 days Kb Half-Life at pH 7: 287.861 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.871 (BCF = 74.36) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 0.000205 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.858 hours Half-Life from Model Lake : 190.6 hours (7.942 days) Removal In Wastewater Treatment: Total removal: 17.65 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.29 percent Total to Air: 8.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.57 12.4 1000 Water 19.7 360 1000 Soil 78.1 720 1000 Sediment 0.634 3.24e+003 0 Persistence Time: 422 hr
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