Try beta.chemspider
- 1 of 1 defined stereocentres
(2S)-1,1,2-Trichloropropane
C[C@@H](C(Cl)Cl)Cl
InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3/t2-/m0/s1
GRSQYISVQKPZCW-REOHCLBHSA-N
CSID:557388, http://www.chemspider.com/Chemical-Structure.557388.html (accessed 15:18, Apr 23, 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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.33 (Adapted Stein & Brown method) Melting Pt (deg C): -65.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods) BP (exp database): 132 deg C VP (exp database): 3.10E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 655.1 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1900 mg/L (25 deg C) Exper. Ref: MACKAY,D & SHIU,W (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1506.2 mg/L Wat Sol (Exper. database match) = 1900.00 Exper. Ref: MACKAY,D & SHIU,W (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-003 atm-m3/mole Group Method: 1.65E-004 atm-m3/mole Exper Database: 3.17E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.707E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -1.887 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3432 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3538 (weeks-months) Biowin4 (Primary Survey Model) : 3.3332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1759 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3808 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): 413 Pa (3.1 mm Hg) Log Koa (Koawin est ): 4.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-009 Octanol/air (Koa) model: 5.09E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-007 Mackay model : 5.81E-007 Octanol/air (Koa) model: 4.07E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4152 E-12 cm3/molecule-sec Half-Life = 25.761 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.523E-002 L/mol-sec Kb Half-Life at pH 8: 1.442 years Kb Half-Life at pH 7: 14.422 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.171 (BCF = 14.82) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 0.000317 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.482 hours Half-Life from Model Lake : 139.8 hours (5.825 days) Removal In Wastewater Treatment: Total removal: 15.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.56 percent Total to Air: 12.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.8 618 1000 Water 21.9 900 1000 Soil 67.1 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 540 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.33 (Adapted Stein & Brown method) Melting Pt (deg C): -65.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods) BP (exp database): 132 deg C VP (exp database): 3.10E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 655.1 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1900 mg/L (25 deg C) Exper. Ref: MACKAY,D & SHIU,W (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1506.2 mg/L Wat Sol (Exper. database match) = 1900.00 Exper. Ref: MACKAY,D & SHIU,W (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-003 atm-m3/mole Group Method: 1.65E-004 atm-m3/mole Exper Database: 3.17E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.707E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -1.887 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3432 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3538 (weeks-months) Biowin4 (Primary Survey Model) : 3.3332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1759 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3808 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): 413 Pa (3.1 mm Hg) Log Koa (Koawin est ): 4.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-009 Octanol/air (Koa) model: 5.09E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-007 Mackay model : 5.81E-007 Octanol/air (Koa) model: 4.07E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4152 E-12 cm3/molecule-sec Half-Life = 25.761 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.523E-002 L/mol-sec Kb Half-Life at pH 8: 1.442 years Kb Half-Life at pH 7: 14.422 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.171 (BCF = 14.82) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 0.000317 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.482 hours Half-Life from Model Lake : 139.8 hours (5.825 days) Removal In Wastewater Treatment: Total removal: 15.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.56 percent Total to Air: 12.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.8 618 1000 Water 21.9 900 1000 Soil 67.1 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 540 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.33 (Adapted Stein & Brown method) Melting Pt (deg C): -65.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.14 (Mean VP of Antoine & Grain methods) BP (exp database): 132 deg C VP (exp database): 3.10E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 655.1 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1900 mg/L (25 deg C) Exper. Ref: MACKAY,D & SHIU,W (1981) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1506.2 mg/L Wat Sol (Exper. database match) = 1900.00 Exper. Ref: MACKAY,D & SHIU,W (1981) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.67E-003 atm-m3/mole Group Method: 1.65E-004 atm-m3/mole Exper Database: 3.17E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.707E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -1.887 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3432 Biowin2 (Non-Linear Model) : 0.0095 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3538 (weeks-months) Biowin4 (Primary Survey Model) : 3.3332 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1759 Biowin6 (MITI Non-Linear Model): 0.0213 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3808 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): 413 Pa (3.1 mm Hg) Log Koa (Koawin est ): 4.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E-009 Octanol/air (Koa) model: 5.09E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.62E-007 Mackay model : 5.81E-007 Octanol/air (Koa) model: 4.07E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.4152 E-12 cm3/molecule-sec Half-Life = 25.761 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.21E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 106.8 Log Koc: 2.029 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.523E-002 L/mol-sec Kb Half-Life at pH 8: 1.442 years Kb Half-Life at pH 7: 14.422 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.171 (BCF = 14.82) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 0.000317 atm-m3/mole (Henry experimental database) Half-Life from Model River: 3.482 hours Half-Life from Model Lake : 139.8 hours (5.825 days) Removal In Wastewater Treatment: Total removal: 15.27 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.56 percent Total to Air: 12.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.8 618 1000 Water 21.9 900 1000 Soil 67.1 1.8e+003 1000 Sediment 0.159 8.1e+003 0 Persistence Time: 540 hr
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