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6-Bromo-2,3,7-trichloro-3,7-dimethyl-1-octene
CC(C)(C(CCC(C)(C(=C)Cl)Cl)Br)Cl
InChI=1S/C10H16BrCl3/c1-7(12)10(4,14)6-5-8(11)9(2,3)13/h8H,1,5-6H2,2-4H3
WXODJOCYHUCSME-UHFFFAOYSA-N
CSID:339300, http://www.chemspider.com/Chemical-Structure.339300.html (accessed 02:32, Jul 2, 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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.07 (Adapted Stein & Brown method) Melting Pt (deg C): 45.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0103 (Modified Grain method) Subcooled liquid VP: 0.0158 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.04927 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.29058 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 : 7.23E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.871E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: -0.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.689 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1542 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5717 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8091 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0497 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0169 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): 2.11 Pa (0.0158 mm Hg) Log Koa (Koawin est ): 6.689 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-006 Octanol/air (Koa) model: 1.2E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-005 Mackay model : 0.000114 Octanol/air (Koa) model: 9.6E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9569 E-12 cm3/molecule-sec Half-Life = 0.976 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.714 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.025025 E-17 cm3/molecule-sec Half-Life = 45.794 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7107 Log Koc: 3.852 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 = 4.046 (BCF = 1.113e+004) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 0.00723 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.978 hours Half-Life from Model Lake : 172.2 hours (7.173 days) Removal In Wastewater Treatment: Total removal: 93.34 percent Total biodegradation: 0.72 percent Total sludge adsorption: 89.18 percent Total to Air: 3.43 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.148 22.9 1000 Water 1.15 4.32e+003 1000 Soil 53.8 8.64e+003 1000 Sediment 44.9 3.89e+004 0 Persistence Time: 7.52e+003 hr
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