- 2 of 2 defined stereocentres
3-Pentanyl (2S,3R)-3-hydroxy-2-methylpentanoate
CC[C@H]([C@H](C)C(=O)OC(CC)CC)O
InChI=1S/C11H22O3/c1-5-9(6-2)14-11(13)8(4)10(12)7-3/h8-10,12H,5-7H2,1-4H3/t8-,10+/m0/s1
JZOCRUBSQNZLIW-WCBMZHEXSA-N
CSID:2340075, http://www.chemspider.com/Chemical-Structure.2340075.html (accessed 17:52, Apr 18, 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) = 2.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 258.36 (Adapted Stein & Brown method) Melting Pt (deg C): 17.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00189 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 803 log Kow used: 2.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1780.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.19E-008 atm-m3/mole Group Method: 8.68E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.62 (KowWin est) Log Kaw used: -5.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.217 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9841 Biowin2 (Non-Linear Model) : 0.9952 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0523 (weeks ) Biowin4 (Primary Survey Model) : 3.9143 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6131 Biowin6 (MITI Non-Linear Model): 0.7690 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4028 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): 0.251 Pa (0.00188 mm Hg) Log Koa (Koawin est ): 8.217 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-005 Octanol/air (Koa) model: 4.05E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000432 Mackay model : 0.000957 Octanol/air (Koa) model: 0.00323 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.9639 E-12 cm3/molecule-sec Half-Life = 0.536 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.429 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000694 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.23 Log Koc: 1.284 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.110E-002 L/mol-sec Kb Half-Life at pH 8: 1.978 years Kb Half-Life at pH 7: 19.783 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.315 (BCF = 20.64) log Kow used: 2.62 (estimated) Volatilization from Water: Henry LC: 8.68E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9595 hours (399.8 days) Half-Life from Model Lake : 1.048E+005 hours (4366 days) Removal In Wastewater Treatment: Total removal: 3.49 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.38 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 0.651 12.9 1000 Water 22.9 360 1000 Soil 76.2 720 1000 Sediment 0.195 3.24e+003 0 Persistence Time: 549 hr
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