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Propyl carbonochloridate
CCCOC(=O)Cl
InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
QQKDTTWZXHEGAQ-UHFFFAOYSA-N
CSID:7707, http://www.chemspider.com/Chemical-Structure.7707.html (accessed 07:14, May 13, 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) = 1.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 114.15 (Adapted Stein & Brown method) Melting Pt (deg C): -56.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 19.3 (Mean VP of Antoine & Grain methods) BP (exp database): 115.2 deg C VP (exp database): 2.00E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.089e+004 log Kow used: 1.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17013 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acid Chloride/Halide Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.858E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (KowWin est) Log Kaw used: -0.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.890 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6892 Biowin2 (Non-Linear Model) : 0.7805 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9283 (weeks ) Biowin4 (Primary Survey Model) : 3.6709 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4468 Biowin6 (MITI Non-Linear Model): 0.4666 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8085 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): 2.67E+003 Pa (20 mm Hg) Log Koa (Koawin est ): 1.890 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E-009 Octanol/air (Koa) model: 1.91E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.06E-008 Mackay model : 9E-008 Octanol/air (Koa) model: 1.52E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1542 E-12 cm3/molecule-sec Half-Life = 3.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.692 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.53E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.53 Log Koc: 1.162 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 = 0.161 (BCF = 1.449) log Kow used: 1.12 (estimated) Volatilization from Water: Henry LC: 0.00415 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.286 hours Half-Life from Model Lake : 106.9 hours (4.452 days) Removal In Wastewater Treatment: Total removal: 62.54 percent Total biodegradation: 0.05 percent Total sludge adsorption: 0.86 percent Total to Air: 61.63 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 37.3 81.4 1000 Water 55.1 360 1000 Soil 7.53 720 1000 Sediment 0.113 3.24e+003 0 Persistence Time: 116 hr
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