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Octyl [(hexyloxy)methyl]carbamate
CCCCCCCCOC(=O)NCOCCCCCC
InChI=1S/C16H33NO3/c1-3-5-7-9-10-12-14-20-16(18)17-15-19-13-11-8-6-4-2/h3-15H2,1-2H3,(H,17,18)
DOEPMNVCQSBYLM-UHFFFAOYSA-N
CSID:3323058, http://www.chemspider.com/Chemical-Structure.3323058.html (accessed 21:57, Apr 29, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.92 (Adapted Stein & Brown method) Melting Pt (deg C): 101.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000148 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): 0.2247 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5906 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.08E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.444E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -4.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.235 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5597 Biowin2 (Non-Linear Model) : 0.5484 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1053 (weeks ) Biowin4 (Primary Survey Model) : 4.1551 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4582 Biowin6 (MITI Non-Linear Model): 0.5403 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1221 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0197 Pa (0.000148 mm Hg) Log Koa (Koawin est ): 10.235 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000152 Octanol/air (Koa) model: 0.00422 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00546 Mackay model : 0.012 Octanol/air (Koa) model: 0.252 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.4970 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.723 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2662 Log Koc: 3.425 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.780E-006 L/mol-sec Kb Half-Life at pH 8: 3239.603 years Kb Half-Life at pH 7: 3.240E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.637 (BCF = 433.8) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 6.08E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1634 hours (68.1 days) Half-Life from Model Lake : 1.797E+004 hours (748.8 days) Removal In Wastewater Treatment: Total removal: 89.72 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.196 3.45 1000 Water 11 360 1000 Soil 44.7 720 1000 Sediment 44.1 3.24e+003 0 Persistence Time: 789 hr
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