Pentyl formate
CCCCCOC=O
InChI=1S/C6H12O2/c1-2-3-4-5-8-6-7/h6H,2-5H2,1H3
DIQMPQMYFZXDAX-UHFFFAOYSA-N
CSID:12012, http://www.chemspider.com/Chemical-Structure.12012.html (accessed 03:00, 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) = 1.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 127.92 (Adapted Stein & Brown method) Melting Pt (deg C): -48.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.83 (Mean VP of Antoine & Grain methods) MP (exp database): -73.5 deg C BP (exp database): 130.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3066 log Kow used: 1.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2634.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-004 atm-m3/mole Group Method: 7.73E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.900E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.79 (KowWin est) Log Kaw used: -1.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9749 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3810 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1782 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9084 Biowin6 (MITI Non-Linear Model): 0.9663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7146 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): 1.21E+003 Pa (9.1 mm Hg) Log Koa (Koawin est ): 3.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.47E-009 Octanol/air (Koa) model: 4.97E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.93E-008 Mackay model : 1.98E-007 Octanol/air (Koa) model: 3.97E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9803 E-12 cm3/molecule-sec Half-Life = 1.789 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.462 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.44E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.88 Log Koc: 1.396 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec Kb Half-Life at pH 8: 15.304 hours Kb Half-Life at pH 7: 6.376 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.678 (BCF = 4.769) log Kow used: 1.79 (estimated) Volatilization from Water: Henry LC: 0.000773 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.916 hours Half-Life from Model Lake : 111.3 hours (4.636 days) Removal In Wastewater Treatment: Total removal: 26.30 percent Total biodegradation: 0.08 percent Total sludge adsorption: 1.60 percent Total to Air: 24.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.4 42.9 1000 Water 39.6 208 1000 Soil 42.8 416 1000 Sediment 0.105 1.87e+003 0 Persistence Time: 143 hr
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