Try beta.chemspider
- 3 of 3 defined stereocentres
(1R,2S,4R)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-ol
C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2O
InChI=1S/C10H18O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m1/s1
DTGKSKDOIYIVQL-WEDXCCLWSA-N
CSID:5026296, http://www.chemspider.com/Chemical-Structure.5026296.html (accessed 15:10, Apr 26, 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) = 2.85 Log Kow (Exper. database match) = 3.24 Exper. Ref: Griffin,S et al. (1999) Log Kow (Exper. database match) = 3.01 Exper. Ref: Griffin,S et al. (1999) Log Kow (Exper. database match) = 2.69 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 209.98 (Adapted Stein & Brown method) Melting Pt (deg C): 26.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000429 (Modified Grain method) MP (exp database): 207 deg C BP (exp database): 210 deg C VP (exp database): 5.02E-02 mm Hg at 25 deg C Subcooled liquid VP: 3.17 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): 1186 log Kow used: 2.69 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 740 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 738 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 742.39 mg/L Wat Sol (Exper. database match) = 740.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 738.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-006 atm-m3/mole Group Method: 2.94E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.341E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.69 (exp database) Log Kaw used: -3.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.252 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4650 Biowin2 (Non-Linear Model) : 0.1809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5940 (weeks-months) Biowin4 (Primary Survey Model) : 3.4478 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6349 Biowin6 (MITI Non-Linear Model): 0.5947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2195 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): 423 Pa (3.17 mm Hg) Log Koa (Koawin est ): 6.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.1E-009 Octanol/air (Koa) model: 4.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.56E-007 Mackay model : 5.68E-007 Octanol/air (Koa) model: 3.51E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.4080 E-12 cm3/molecule-sec Half-Life = 0.938 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.251 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.12E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 56.72 Log Koc: 1.754 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 = 1.371 (BCF = 23.51) log Kow used: 2.69 (expkow database) Volatilization from Water: Henry LC: 2.94E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 248.6 hours (10.36 days) Half-Life from Model Lake : 2816 hours (117.3 days) Removal In Wastewater Treatment: Total removal: 3.93 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.66 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.839 22.5 1000 Water 21.2 900 1000 Soil 77.7 1.8e+003 1000 Sediment 0.25 8.1e+003 0 Persistence Time: 983 hr
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