3,3-Bis(bromomethyl)pentane
CCC(CC)(CBr)CBr
InChI=1S/C7H14Br2/c1-3-7(4-2,5-8)6-9/h3-6H2,1-2H3
ZIQNZEFIQWBNHV-UHFFFAOYSA-N
CSID:95701, http://www.chemspider.com/Chemical-Structure.95701.html (accessed 12:17, Mar 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 215.13 (Adapted Stein & Brown method) Melting Pt (deg C): 14.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.25 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.076 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-003 atm-m3/mole Group Method: 1.04E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.082E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -0.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.020 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3484 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4748 (weeks-months) Biowin4 (Primary Survey Model) : 3.3928 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4042 Biowin6 (MITI Non-Linear Model): 0.0203 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1648 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): 30.9 Pa (0.232 mm Hg) Log Koa (Koawin est ): 5.020 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.7E-008 Octanol/air (Koa) model: 2.57E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.5E-006 Mackay model : 7.76E-006 Octanol/air (Koa) model: 2.06E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.2755 E-12 cm3/molecule-sec Half-Life = 3.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 39.185 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 757.6 Log Koc: 2.879 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 = 2.653 (BCF = 450.1) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 0.00104 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.543 hours Half-Life from Model Lake : 162.4 hours (6.768 days) Removal In Wastewater Treatment: Total removal: 60.11 percent Total biodegradation: 0.38 percent Total sludge adsorption: 43.55 percent Total to Air: 16.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 78.4 1000 Water 8.93 900 1000 Soil 83.4 1.8e+003 1000 Sediment 4.86 8.1e+003 0 Persistence Time: 988 hr
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