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2,2-Dimethylcyclopropanecarbonyl chloride
ClC(=O)C1CC1(C)C
InChI=1S/C6H9ClO/c1-6(2)3-4(6)5(7)8/h4H,3H2,1-2H3
QQNQOWHUBGUGQI-UHFFFAOYSA-N
CSID:9183137, http://www.chemspider.com/Chemical-Structure.9183137.html (accessed 22:15, Apr 28, 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) = 1.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.32 (Adapted Stein & Brown method) Melting Pt (deg C): -15.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8560 log Kow used: 1.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11533 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 : 9.11E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.747E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.20 (KowWin est) Log Kaw used: -1.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5005 Biowin2 (Non-Linear Model) : 0.3550 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6940 (weeks-months) Biowin4 (Primary Survey Model) : 3.5030 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4183 Biowin6 (MITI Non-Linear Model): 0.3193 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2621 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): 1.06E+003 Pa (7.92 mm Hg) Log Koa (Koawin est ): 2.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.84E-009 Octanol/air (Koa) model: 1.04E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-007 Mackay model : 2.27E-007 Octanol/air (Koa) model: 8.36E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4281 E-12 cm3/molecule-sec Half-Life = 24.985 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.65E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.18 Log Koc: 1.305 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 = 0.220 (BCF = 1.661) log Kow used: 1.20 (estimated) Volatilization from Water: Henry LC: 0.000911 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.915 hours Half-Life from Model Lake : 117.4 hours (4.893 days) Removal In Wastewater Treatment: Total removal: 29.05 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.39 percent Total to Air: 27.59 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 35.3 600 1000 Water 46.7 900 1000 Soil 17.9 1.8e+003 1000 Sediment 0.104 8.1e+003 0 Persistence Time: 207 hr
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