1,1-Dichloro-1,2-butadiene
CC=C=C(Cl)Cl
InChI=1S/C4H4Cl2/c1-2-3-4(5)6/h2H,1H3
HCVKNSQYVJUFJC-UHFFFAOYSA-N
CSID:472705, http://www.chemspider.com/Chemical-Structure.472705.html (accessed 19:31, 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) = 2.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 98.91 (Adapted Stein & Brown method) Melting Pt (deg C): -73.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 45.1 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 319.1 log Kow used: 2.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 563.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.287E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.91 (KowWin est) Log Kaw used: 0.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.599 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4662 Biowin2 (Non-Linear Model) : 0.0799 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5810 (weeks-months) Biowin4 (Primary Survey Model) : 3.4691 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3550 Biowin6 (MITI Non-Linear Model): 0.0949 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6537 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): 5.73E+003 Pa (43 mm Hg) Log Koa (Koawin est ): 2.599 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.23E-010 Octanol/air (Koa) model: 9.75E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.89E-008 Mackay model : 4.19E-008 Octanol/air (Koa) model: 7.8E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.8845 E-12 cm3/molecule-sec Half-Life = 2.754 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.042 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.001994 E-17 cm3/molecule-sec Half-Life = 574.788 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.04E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.7 Log Koc: 1.831 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 = 1.542 (BCF = 34.83) log Kow used: 2.91 (estimated) Volatilization from Water: Henry LC: 0.05 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.145 hours Half-Life from Model Lake : 105.5 hours (4.395 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.15 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.24 percent Total to Air: 92.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 30.7 65.8 1000 Water 57.8 900 1000 Soil 10.3 1.8e+003 1000 Sediment 1.08 8.1e+003 0 Persistence Time: 136 hr
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