- Double-bond stereo
- 3 of 5 defined stereocentres
(2Z)-5-[(1R,3S,4S)-2,3-Dimethyltricyclo[2.2.1.0~2,6~]hept-3-yl]-2-methyl-2-penten-1-ol
C/C(=C/CC[C@]1([C@H]2C[C@H]3C1(C3C2)C)C)/CO
InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-/t11-,12+,13?,14-,15?/m0/s1
PDEQKAVEYSOLJX-RZUCUHFOSA-N
CSID:16736011, http://www.chemspider.com/Chemical-Structure.16736011.html (accessed 03:42, Apr 18, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 299.70 (Adapted Stein & Brown method) Melting Pt (deg C): 83.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.38E-005 (Modified Grain method) BP (exp database): 301.5 deg C Subcooled liquid VP: 0.000123 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): 6.414 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-005 atm-m3/mole Group Method: 1.04E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.528E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -3.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4335 Biowin2 (Non-Linear Model) : 0.0795 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4479 (weeks-months) Biowin4 (Primary Survey Model) : 3.3524 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5854 Biowin6 (MITI Non-Linear Model): 0.3604 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0556 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): 0.0164 Pa (0.000123 mm Hg) Log Koa (Koawin est ): 8.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000183 Octanol/air (Koa) model: 4.32E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00656 Mackay model : 0.0144 Octanol/air (Koa) model: 0.00344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 96.3790 E-12 cm3/molecule-sec Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.332 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1293 Log Koc: 3.112 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 = 3.121 (BCF = 1321) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 1.04E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 837.2 hours (34.88 days) Half-Life from Model Lake : 9258 hours (385.7 days) Removal In Wastewater Treatment: Total removal: 76.40 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.72 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0179 0.516 1000 Water 12.1 900 1000 Soil 62.6 1.8e+003 1000 Sediment 25.3 8.1e+003 0 Persistence Time: 1.38e+003 hr
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