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2-(Hydroxymethyl)-2,3-dimethylpentyl isopropylcarbamate
CCC(C)C(C)(CO)COC(=O)NC(C)C
InChI=1S/C12H25NO3/c1-6-10(4)12(5,7-14)8-16-11(15)13-9(2)3/h9-10,14H,6-8H2,1-5H3,(H,13,15)
VBLCEXPSCQTKLT-UHFFFAOYSA-N
CSID:184608, http://www.chemspider.com/Chemical-Structure.184608.html (accessed 16:18, May 11, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.53 (Adapted Stein & Brown method) Melting Pt (deg C): 71.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.18E-005 (Modified Grain method) Subcooled liquid VP: 0.000115 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): 162.4 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2616.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.835E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -8.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6918 Biowin2 (Non-Linear Model) : 0.5319 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5891 (weeks-months) Biowin4 (Primary Survey Model) : 3.6836 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2581 Biowin6 (MITI Non-Linear Model): 0.2415 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0170 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): 0.0153 Pa (0.000115 mm Hg) Log Koa (Koawin est ): 11.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000196 Octanol/air (Koa) model: 0.0659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00702 Mackay model : 0.0154 Octanol/air (Koa) model: 0.841 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.8455 E-12 cm3/molecule-sec Half-Life = 0.336 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.030 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.19 Log Koc: 1.864 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.928E-006 L/mol-sec Kb Half-Life at pH 8: 4456.481 years Kb Half-Life at pH 7: 4.456E+004 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.343 (BCF = 22.01) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 4.07E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.188E+007 hours (9.117E+005 days) Half-Life from Model Lake : 2.387E+008 hours (9.945E+006 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.000329 8.06 1000 Water 14.8 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.161 8.1e+003 0 Persistence Time: 1.7e+003 hr
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