Hexyl decanoate
CCCCCCCCCC(=O)OCCCCCC
InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3
DGPNTCACXCHFDI-UHFFFAOYSA-N
CSID:74572, http://www.chemspider.com/Chemical-Structure.74572.html (accessed 11:27, Oct 3, 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) = 6.76 Log Kow (Exper. database match) = 6.51 Exper. Ref: Krop,HB et al. (1997) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method) Melting Pt (deg C): 53.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00136 (Modified Grain method) MP (exp database): -15.5 deg C BP (exp database): 306.8 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.06006 log Kow used: 6.51 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-003 atm-m3/mole Group Method: 9.96E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.640E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.51 (exp database) Log Kaw used: -0.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0165 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3694 (days-weeks ) Biowin4 (Primary Survey Model) : 4.2449 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9362 Biowin6 (MITI Non-Linear Model): 0.9605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5512 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): 0.181 Pa (0.00136 mm Hg) Log Koa (Koawin est ): 7.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E-005 Octanol/air (Koa) model: 2.79E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000597 Mackay model : 0.00132 Octanol/air (Koa) model: 0.000223 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.5439 E-12 cm3/molecule-sec Half-Life = 0.610 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.316 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9953 Log Koc: 3.998 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.417E-002 L/mol-sec Kb Half-Life at pH 8: 331.881 days Kb Half-Life at pH 7: 9.086 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.813 (BCF = 649.7) log Kow used: 6.51 (expkow database) Volatilization from Water: Henry LC: 0.00996 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.728 hours Half-Life from Model Lake : 153.1 hours (6.38 days) Removal In Wastewater Treatment: Total removal: 93.80 percent Total biodegradation: 0.74 percent Total sludge adsorption: 90.88 percent Total to Air: 2.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.13 14.6 1000 Water 7.29 208 1000 Soil 35.5 416 1000 Sediment 56.1 1.87e+003 0 Persistence Time: 564 hr
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