Try beta.chemspider
15-Bromotetracyclo[8.4.1.0~1,10~.0~2,7~]pentadeca-2,4,6-trien-8-ol
c1ccc2c(c1)C(CC34C2(C3Br)CCCC4)O
InChI=1S/C15H17BrO/c16-13-14-7-3-4-8-15(13,14)11-6-2-1-5-10(11)12(17)9-14/h1-2,5-6,12-13,17H,3-4,7-9H2
BUMXKMNADJVSLG-UHFFFAOYSA-N
CSID:524471, http://www.chemspider.com/Chemical-Structure.524471.html (accessed 18:49, Jul 6, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 358.56 (Adapted Stein & Brown method) Melting Pt (deg C): 132.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method) Subcooled liquid VP: 2.96E-006 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): 16.26 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.932 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.884E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -6.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.163 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3527 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3159 (weeks-months) Biowin4 (Primary Survey Model) : 3.2827 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3672 Biowin6 (MITI Non-Linear Model): 0.0523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2498 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): 0.000395 Pa (2.96E-006 mm Hg) Log Koa (Koawin est ): 10.163 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0076 Octanol/air (Koa) model: 0.00357 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.215 Mackay model : 0.378 Octanol/air (Koa) model: 0.222 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1230 E-12 cm3/molecule-sec Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.076 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2995 Log Koc: 3.476 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 = 2.390 (BCF = 245.7) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 1.72E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.829E+004 hours (2429 days) Half-Life from Model Lake : 6.36E+005 hours (2.65E+004 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 0.112 12.2 1000 Water 12.4 900 1000 Soil 84.4 1.8e+003 1000 Sediment 3.01 8.1e+003 0 Persistence Time: 1.6e+003 hr
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