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- 1 of 2 defined stereocentres
(1S)-3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
CC1=CCC2[C@H](C1)C2(C)C
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8?,9-/m0/s1
BQOFWKZOCNGFEC-GKAPJAKFSA-N
Date of deprecation: 12:22, Dec 2, 2015 Reason for deprecation: Deprecate record: can't have stereochemistry only defined on one side of bridge
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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) = 4.61 Log Kow (Exper. database match) = 4.38 Exper. Ref: Griffin,S et al. (1999) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.25 (Adapted Stein & Brown method) Melting Pt (deg C): -13.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 170 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.581 log Kow used: 4.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-001 atm-m3/mole Group Method: 4.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.179E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.38 (exp database) Log Kaw used: 0.641 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.739 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4988 Biowin2 (Non-Linear Model) : 0.3432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months) Biowin4 (Primary Survey Model) : 3.4977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4462 Biowin6 (MITI Non-Linear Model): 0.3302 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0285 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.6807 BioHC Half-Life (days) : 47.9347 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 255 Pa (1.91 mm Hg) Log Koa (Koawin est ): 3.739 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18E-008 Octanol/air (Koa) model: 1.35E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.25E-007 Mackay model : 9.42E-007 Octanol/air (Koa) model: 1.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.8126 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.429 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): 6.84E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1204 Log Koc: 3.081 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 = 2.673 (BCF = 470.5) log Kow used: 4.38 (expkow database) Volatilization from Water: Henry LC: 0.107 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.197 hours Half-Life from Model Lake : 110.9 hours (4.622 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.19 percent Total biodegradation: 0.11 percent Total sludge adsorption: 29.98 percent Total to Air: 68.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.532 1.28 1000 Water 28.5 900 1000 Soil 54.8 1.8e+003 1000 Sediment 16.2 8.1e+003 0 Persistence Time: 273 hr
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