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- 3 of 3 defined stereocentres
(1R,2R,4S)-1,7,7-Trimethylbicyclo[2.2.1]hept-2-yl acetate
CC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C2(C)C)C
InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m0/s1
KGEKLUUHTZCSIP-UMNHJUIQSA-N
Date of deprecation: 14:09, Apr 7, 2015 Reason for deprecation: Deprecate record: can't have stereochemistry on one side of bridge that doesn't agree with the other
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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) = 3.86 Log Kow (Exper. database match) = 4.30 Exper. Ref: SIMONICH,SL ET AL. (2000) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 225.89 (Adapted Stein & Brown method) Melting Pt (deg C): 34.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.107 (Modified Grain method) MP (exp database): 29 deg C BP (exp database): 221 deg C VP (exp database): 2.28E-01 mm Hg at 25 deg C Subcooled liquid VP: 0.25 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 9.721 log Kow used: 4.30 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.514 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.37E-004 atm-m3/mole Group Method: 9.52E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.843E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.30 (exp database) Log Kaw used: -1.748 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.048 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4604 Biowin2 (Non-Linear Model) : 0.7015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4814 (weeks-months) Biowin4 (Primary Survey Model) : 3.4866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6929 Biowin6 (MITI Non-Linear Model): 0.6528 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2600 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): 33.3 Pa (0.25 mm Hg) Log Koa (Koawin est ): 6.048 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9E-008 Octanol/air (Koa) model: 2.74E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.25E-006 Mackay model : 7.2E-006 Octanol/air (Koa) model: 2.19E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.7412 E-12 cm3/molecule-sec Half-Life = 1.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.580 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 507.3 Log Koc: 2.705 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.611 (BCF = 408.3) log Kow used: 4.30 (expkow database) Volatilization from Water: Henry LC: 9.52E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 10.05 hours Half-Life from Model Lake : 227.1 hours (9.461 days) Removal In Wastewater Treatment: Total removal: 47.09 percent Total biodegradation: 0.43 percent Total sludge adsorption: 44.17 percent Total to Air: 2.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.838 18.5 1000 Water 12.6 900 1000 Soil 80.6 1.8e+003 1000 Sediment 5.98 8.1e+003 0 Persistence Time: 1.07e+003 hr
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