Try beta.chemspider
1,1,1-Trichloropropane
CCC(Cl)(Cl)Cl
InChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3
AVGQTJUPLKNPQP-UHFFFAOYSA-N
CSID:23024, http://www.chemspider.com/Chemical-Structure.23024.html (accessed 03:17, 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) = 3.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 90.47 (Adapted Stein & Brown method) Melting Pt (deg C): -59.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 26.5 (Mean VP of Antoine & Grain methods) BP (exp database): 108 deg C VP (exp database): 3.16E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 152.7 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1900 mg/L (25 deg C) Exper. Ref: DILLING,WL (1977) Water Sol (Exper. database match) = 1900 mg/L ( deg C) Exper. Ref: HUTCHINSON,TC ET AL. (1980) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 442.88 mg/L Wat Sol (Exper. database match) = 1900.00 Exper. Ref: DILLING,WL (1977) Wat Sol (Exper. database match) = 1900.00 Exper. Ref: HUTCHINSON,TC ET AL. (1980) 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: 2.28E-002 atm-m3/mole Exper Database: 3.23E-03 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.367E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -0.879 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1593 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1417 (months ) Biowin4 (Primary Survey Model) : 3.1798 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3942 Biowin6 (MITI Non-Linear Model): 0.0573 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4043 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): 4.21E+003 Pa (31.6 mm Hg) Log Koa (Koawin est ): 4.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.12E-010 Octanol/air (Koa) model: 2.75E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.57E-008 Mackay model : 5.7E-008 Octanol/air (Koa) model: 2.2E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.2317 E-12 cm3/molecule-sec Half-Life = 46.158 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.13E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.63 Log Koc: 1.985 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.982E-010 L/mol-sec Kb Half-Life at pH 8: 1.108E+008 years Kb Half-Life at pH 7: 1.108E+009 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.741 (BCF = 55.1) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 0.00323 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.459 hours Half-Life from Model Lake : 117.7 hours (4.905 days) Removal In Wastewater Treatment: Total removal: 58.35 percent Total biodegradation: 0.08 percent Total sludge adsorption: 5.21 percent Total to Air: 53.07 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 16.3 1.11e+003 1000 Water 19.5 1.44e+003 1000 Soil 63.5 2.88e+003 1000 Sediment 0.734 1.3e+004 0 Persistence Time: 460 hr
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