2,2',3,3'-Tetrahydro-1,1'-spirobi[indene]
c1ccc2c(c1)CCC23CCc4c3cccc4
InChI=1S/C17H16/c1-3-7-15-13(5-1)9-11-17(15)12-10-14-6-2-4-8-16(14)17/h1-8H,9-12H2
OPELWUSJOIBVJS-UHFFFAOYSA-N
CSID:13733276, http://www.chemspider.com/Chemical-Structure.13733276.html (accessed 03:11, 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
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 327.85 (Adapted Stein & Brown method) Melting Pt (deg C): 103.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-005 (Modified Grain method) Subcooled liquid VP: 0.000439 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): 0.7262 log Kow used: 5.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.069959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.00E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.034E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.47 (KowWin est) Log Kaw used: -2.087 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5681 Biowin2 (Non-Linear Model) : 0.3343 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3505 (weeks-months) Biowin4 (Primary Survey Model) : 3.2394 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1181 Biowin6 (MITI Non-Linear Model): 0.0953 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7452 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.5614 BioHC Half-Life (days) : 36426.4570 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.0585 Pa (0.000439 mm Hg) Log Koa (Koawin est ): 7.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.13E-005 Octanol/air (Koa) model: 8.85E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00185 Mackay model : 0.00408 Octanol/air (Koa) model: 0.000708 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.9041 E-12 cm3/molecule-sec Half-Life = 0.718 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.612 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00297 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.231E+005 Log Koc: 5.090 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 = 3.514 (BCF = 3269) log Kow used: 5.47 (estimated) Volatilization from Water: Henry LC: 0.0002 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.86 hours Half-Life from Model Lake : 188.4 hours (7.849 days) Removal In Wastewater Treatment: Total removal: 88.05 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.69 percent Total to Air: 0.62 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.535 17.2 1000 Water 6.35 900 1000 Soil 54.8 1.8e+003 1000 Sediment 38.3 8.1e+003 0 Persistence Time: 1.58e+003 hr
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