Try beta.chemspider
1,3-Dichloro-2-(chloromethyl)-2-methylpropane
CC(CCl)(CCl)CCl
InChI=1S/C5H9Cl3/c1-5(2-6,3-7)4-8/h2-4H2,1H3
BYXOMFFBGDPXHB-UHFFFAOYSA-N
CSID:120577, http://www.chemspider.com/Chemical-Structure.120577.html (accessed 13:10, Jun 14, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 206.41 (Adapted Stein & Brown method) Melting Pt (deg C): -14.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.262 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 65.81 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-002 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.193E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -0.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1459 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0797 (months ) Biowin4 (Primary Survey Model) : 3.1393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4096 Biowin6 (MITI Non-Linear Model): 0.0600 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4563 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): 32 Pa (0.24 mm Hg) Log Koa (Koawin est ): 3.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E-008 Octanol/air (Koa) model: 1.69E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.39E-006 Mackay model : 7.5E-006 Octanol/air (Koa) model: 1.35E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4769 E-12 cm3/molecule-sec Half-Life = 7.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 86.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.44E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 381.3 Log Koc: 2.581 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 = 1.955 (BCF = 90.12) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 56.36 hours (2.348 days) Half-Life from Model Lake : 725.9 hours (30.25 days) Removal In Wastewater Treatment: Total removal: 12.59 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.72 percent Total to Air: 0.70 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.57 174 1000 Water 13.8 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 1.6e+003 hr
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