- 1 of 1 defined stereocentres
(2S)-2,3-Dichloro-1-propanol
C([C@@H](CCl)Cl)O
InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2/t3-/m1/s1
ZXCYIJGIGSDJQQ-GSVOUGTGSA-N
CSID:5290463, http://www.chemspider.com/Chemical-Structure.5290463.html (accessed 07:52, Apr 20, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 184.64 (Adapted Stein & Brown method) Melting Pt (deg C): -24.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.191 (Mean VP of Antoine & Grain methods) BP (exp database): 184 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.422e+004 log Kow used: 0.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60820 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.89E-007 atm-m3/mole Group Method: 3.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.048E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.78 (KowWin est) Log Kaw used: -4.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6221 Biowin2 (Non-Linear Model) : 0.1961 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7277 (weeks-months) Biowin4 (Primary Survey Model) : 3.5899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5399 Biowin6 (MITI Non-Linear Model): 0.3290 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8257 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): 22.7 Pa (0.17 mm Hg) Log Koa (Koawin est ): 5.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-007 Octanol/air (Koa) model: 6.14E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.78E-006 Mackay model : 1.06E-005 Octanol/air (Koa) model: 4.91E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.7710 E-12 cm3/molecule-sec Half-Life = 6.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 72.472 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.957 Log Koc: 0.597 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: 0.78 (estimated) Volatilization from Water: Henry LC: 3.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.837E+005 hours (7654 days) Half-Life from Model Lake : 2.004E+006 hours (8.35E+004 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0481 145 1000 Water 42.8 900 1000 Soil 57.1 1.8e+003 1000 Sediment 0.0871 8.1e+003 0 Persistence Time: 1.02e+003 hr
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