Dimethyl 1,9-nonanediyl biscarbonate
COC(=O)OCCCCCCCCCOC(=O)OC
InChI=1S/C13H24O6/c1-16-12(14)18-10-8-6-4-3-5-7-9-11-19-13(15)17-2/h3-11H2,1-2H3
VHOJRSPGHAWJNK-UHFFFAOYSA-N
CSID:457684, http://www.chemspider.com/Chemical-Structure.457684.html (accessed 10:17, Apr 19, 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) = 3.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.32 (Adapted Stein & Brown method) Melting Pt (deg C): 37.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.66E-005 (Modified Grain method) Subcooled liquid VP: 6.02E-005 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): 15.22 log Kow used: 3.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.9317 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.04E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.113E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.56 (KowWin est) Log Kaw used: -2.686 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6160 Biowin2 (Non-Linear Model) : 0.2859 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5885 (weeks-months) Biowin4 (Primary Survey Model) : 3.4491 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3356 Biowin6 (MITI Non-Linear Model): 0.1755 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9108 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): 0.00803 Pa (6.02E-005 mm Hg) Log Koa (Koawin est ): 6.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000374 Octanol/air (Koa) model: 4.33E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0133 Mackay model : 0.029 Octanol/air (Koa) model: 3.46E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.0028 E-12 cm3/molecule-sec Half-Life = 0.764 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.166 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0212 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1307 Log Koc: 3.116 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.044 (BCF = 110.6) log Kow used: 3.56 (estimated) Volatilization from Water: Henry LC: 5.04E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 21.01 hours Half-Life from Model Lake : 368.6 hours (15.36 days) Removal In Wastewater Treatment: Total removal: 16.57 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.10 percent Total to Air: 2.27 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.815 18.3 1000 Water 15.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 1.27 8.1e+003 0 Persistence Time: 1.02e+003 hr
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