Benzyl carbonochloridate
c1ccc(cc1)COC(=O)Cl
InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2
HSDAJNMJOMSNEV-UHFFFAOYSA-N
CSID:9958, http://www.chemspider.com/Chemical-Structure.9958.html (accessed 04:41, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.05 (Adapted Stein & Brown method) Melting Pt (deg C): 11.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65 (Mean VP of Antoine & Grain methods) BP (exp database): 152 deg C VP (exp database): 3.12E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1627 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1031.4 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 : 1.90E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.036E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -2.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.950 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7944 Biowin2 (Non-Linear Model) : 0.9157 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8442 (weeks ) Biowin4 (Primary Survey Model) : 3.6065 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1900 Biowin6 (MITI Non-Linear Model): 0.1275 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5698 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): 0.416 Pa (0.00312 mm Hg) Log Koa (Koawin est ): 3.950 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.21E-006 Octanol/air (Koa) model: 2.19E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00026 Mackay model : 0.000577 Octanol/air (Koa) model: 1.75E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.3395 E-12 cm3/molecule-sec Half-Life = 1.687 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.246 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000419 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 171.8 Log Koc: 2.235 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 = 0.720 (BCF = 5.245) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 0.00019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.358 hours Half-Life from Model Lake : 168 hours (6.999 days) Removal In Wastewater Treatment: Total removal: 10.41 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 percent Total to Air: 8.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.51 40.5 1000 Water 34 360 1000 Soil 58.4 720 1000 Sediment 0.103 3.24e+003 0 Persistence Time: 278 hr
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