- Double-bond stereo
(1E)-1,3,3-Trichloro-1-propene
C(=C/Cl)\C(Cl)Cl
InChI=1S/C3H3Cl3/c4-2-1-3(5)6/h1-3H/b2-1+
KHMZDLNSWZGRDB-OWOJBTEDSA-N
CSID:4942562, http://www.chemspider.com/Chemical-Structure.4942562.html (accessed 15:37, Mar 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.71 (Adapted Stein & Brown method) Melting Pt (deg C): -58.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 617.1 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 984.03 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 : 8.63E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -0.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3441 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3583 (weeks-months) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2445 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4792 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): 1.2E+003 Pa (8.97 mm Hg) Log Koa (Koawin est ): 2.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-009 Octanol/air (Koa) model: 2.05E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.06E-008 Mackay model : 2.01E-007 Octanol/air (Koa) model: 1.64E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2816 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 10.4945 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.152 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.019 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.202 (BCF = 15.93) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 0.00863 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312 hours Half-Life from Model Lake : 115.4 hours (4.81 days) Removal In Wastewater Treatment: Total removal: 77.41 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.39 percent Total to Air: 75.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.1 25.6 1000 Water 60.1 900 1000 Soil 22.3 1.8e+003 1000 Sediment 0.466 8.1e+003 0 Persistence Time: 133 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.71 (Adapted Stein & Brown method) Melting Pt (deg C): -58.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 617.1 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 984.03 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 : 8.63E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -0.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3441 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3583 (weeks-months) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2445 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4792 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): 1.2E+003 Pa (8.97 mm Hg) Log Koa (Koawin est ): 2.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-009 Octanol/air (Koa) model: 2.05E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.06E-008 Mackay model : 2.01E-007 Octanol/air (Koa) model: 1.64E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2816 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 10.4945 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.152 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.019 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.202 (BCF = 15.93) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 0.00863 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312 hours Half-Life from Model Lake : 115.4 hours (4.81 days) Removal In Wastewater Treatment: Total removal: 77.41 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.39 percent Total to Air: 75.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.1 25.6 1000 Water 60.1 900 1000 Soil 22.3 1.8e+003 1000 Sediment 0.466 8.1e+003 0 Persistence Time: 133 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 130.71 (Adapted Stein & Brown method) Melting Pt (deg C): -58.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.69 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 617.1 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 984.03 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 : 8.63E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.005E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -0.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3441 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3583 (weeks-months) Biowin4 (Primary Survey Model) : 3.3361 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2445 Biowin6 (MITI Non-Linear Model): 0.0258 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4792 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): 1.2E+003 Pa (8.97 mm Hg) Log Koa (Koawin est ): 2.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.51E-009 Octanol/air (Koa) model: 2.05E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.06E-008 Mackay model : 2.01E-007 Octanol/air (Koa) model: 1.64E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.2816 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 10.4945 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.152 Days (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.019 Days (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.081331 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.162662 E-17 cm3/molecule-sec [Trans-] Half-Life = 14.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 7.045 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 1.202 (BCF = 15.93) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 0.00863 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.312 hours Half-Life from Model Lake : 115.4 hours (4.81 days) Removal In Wastewater Treatment: Total removal: 77.41 percent Total biodegradation: 0.04 percent Total sludge adsorption: 1.39 percent Total to Air: 75.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.1 25.6 1000 Water 60.1 900 1000 Soil 22.3 1.8e+003 1000 Sediment 0.466 8.1e+003 0 Persistence Time: 133 hr
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