Try beta.chemspider
- 2 of 2 defined stereocentres
(1S,4R)-1,7,7-Trimethyl-2-methylenebicyclo[2.2.1]heptane
C[C@@]12CC[C@@H](C1(C)C)CC2=C
InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11+/m1/s1
ZASFWGOMAIPHLN-KOLCDFICSA-N
CSID:1169887, http://www.chemspider.com/Chemical-Structure.1169887.html (accessed 10:49, May 13, 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) = 4.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 161.11 (Adapted Stein & Brown method) Melting Pt (deg C): 5.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.746 log Kow used: 4.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.232 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.14E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.545E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.80 (KowWin est) Log Kaw used: 0.942 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.858 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3081 Biowin2 (Non-Linear Model) : 0.0710 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4429 (weeks-months) Biowin4 (Primary Survey Model) : 3.3241 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4856 Biowin6 (MITI Non-Linear Model): 0.4209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5387 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.4101 BioHC Half-Life (days) : 257.0860 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 381 Pa (2.86 mm Hg) Log Koa (Koawin est ): 3.858 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.87E-009 Octanol/air (Koa) model: 1.77E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.84E-007 Mackay model : 6.29E-007 Octanol/air (Koa) model: 1.42E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 55.9245 E-12 cm3/molecule-sec Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.295 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 4.57E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1875 Log Koc: 3.273 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 = 2.997 (BCF = 992.1) log Kow used: 4.80 (estimated) Volatilization from Water: Henry LC: 0.214 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254 hours Half-Life from Model Lake : 116.5 hours (4.853 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.18 percent Total biodegradation: 0.14 percent Total sludge adsorption: 43.56 percent Total to Air: 55.47 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.08 3.86 1000 Water 20.2 900 1000 Soil 48.9 1.8e+003 1000 Sediment 29.8 8.1e+003 0 Persistence Time: 382 hr
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