Cyclopentyl 3-methylbutanoate
CC(C)CC(=O)OC1CCCC1
InChI=1S/C10H18O2/c1-8(2)7-10(11)12-9-5-3-4-6-9/h8-9H,3-7H2,1-2H3
QZGYIHKLSTVLAU-UHFFFAOYSA-N
CSID:199137, http://www.chemspider.com/Chemical-Structure.199137.html (accessed 08:40, Nov 29, 2023)
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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 205.83 (Adapted Stein & Brown method) Melting Pt (deg C): -12.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.269 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 56.85 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 313.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-004 atm-m3/mole Group Method: 2.87E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.060E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -1.639 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.189 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8407 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9631 (weeks ) Biowin4 (Primary Survey Model) : 3.8311 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6403 Biowin6 (MITI Non-Linear Model): 0.7759 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2683 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): 32.9 Pa (0.247 mm Hg) Log Koa (Koawin est ): 5.189 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.11E-008 Octanol/air (Koa) model: 3.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.29E-006 Mackay model : 7.29E-006 Octanol/air (Koa) model: 3.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.6998 E-12 cm3/molecule-sec Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.232 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.29E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 216.6 Log Koc: 2.336 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.331E-002 L/mol-sec Kb Half-Life at pH 8: 1.650 years Kb Half-Life at pH 7: 16.497 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.035 (BCF = 108.3) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 0.000287 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.993 hours Half-Life from Model Lake : 153 hours (6.374 days) Removal In Wastewater Treatment: Total removal: 23.70 percent Total biodegradation: 0.18 percent Total sludge adsorption: 13.28 percent Total to Air: 10.25 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.9 26.5 1000 Water 18.5 360 1000 Soil 77.7 720 1000 Sediment 0.909 3.24e+003 0 Persistence Time: 428 hr
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