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3-Chloropropanal
C(CCl)C=O
InChI=1S/C3H5ClO/c4-2-1-3-5/h3H,1-2H2
FFDNRFMIOVQZMT-UHFFFAOYSA-N
CSID:27516, http://www.chemspider.com/Chemical-Structure.27516.html (accessed 03:37, Jul 5, 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) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.82 (Adapted Stein & Brown method) Melting Pt (deg C): -59.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 10 (Mean VP of Antoine & Grain methods) MP (exp database): <-20 deg C BP (exp database): 130 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.927e+004 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-005 atm-m3/mole Group Method: 1.81E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.100E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -2.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8767 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8438 (weeks ) Biowin4 (Primary Survey Model) : 3.8103 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9482 Biowin6 (MITI Non-Linear Model): 0.9436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9960 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.24E+003 Pa (9.27 mm Hg) Log Koa (Koawin est ): 3.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E-009 Octanol/air (Koa) model: 7.19E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.77E-008 Mackay model : 1.94E-007 Octanol/air (Koa) model: 5.76E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.3963 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.731 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.41E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.096 Log Koc: 0.707 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 = 0.500 (BCF = 3.162) log Kow used: 0.58 (estimated) Volatilization from Water: Henry LC: 1.81E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 312.1 hours (13.01 days) Half-Life from Model Lake : 3486 hours (145.2 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 percent Total to Air: 0.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.45 11.5 1000 Water 46.1 360 1000 Soil 52.4 720 1000 Sediment 0.0873 3.24e+003 0 Persistence Time: 348 hr
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