- 2 of 2 defined stereocentres
(1S,4S)-4-Isopropyl-1,6-dimethyl-1,2,3,4-tetrahydronaphthalene
Cc1ccc2c(c1)[C@@H](CC[C@@H]2C)C(C)C
InChI=1S/C15H22/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,7,9-10,12-13H,6,8H2,1-4H3/t12-,13-/m0/s1
PGTJIOWQJWHTJJ-STQMWFEESA-N
CSID:4934454, http://www.chemspider.com/Chemical-Structure.4934454.html (accessed 16:50, 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) = 6.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 270.93 (Adapted Stein & Brown method) Melting Pt (deg C): 38.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00682 (Modified Grain method) Subcooled liquid VP: 0.00901 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): 0.1962 log Kow used: 6.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24862 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.75E-002 atm-m3/mole Group Method: 8.29E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.255E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.25 (KowWin est) Log Kaw used: -0.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8152 Biowin2 (Non-Linear Model) : 0.8661 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5275 (weeks-months) Biowin4 (Primary Survey Model) : 3.3502 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1468 Biowin6 (MITI Non-Linear Model): 0.1556 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6293 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0162 BioHC Half-Life (days) : 10.3799 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.2 Pa (0.00901 mm Hg) Log Koa (Koawin est ): 6.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-006 Octanol/air (Koa) model: 6.1E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.02E-005 Mackay model : 0.0002 Octanol/air (Koa) model: 4.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.7039 E-12 cm3/molecule-sec Half-Life = 0.416 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.993 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000145 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.48E+004 Log Koc: 4.395 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 = 4.111 (BCF = 1.292e+004) log Kow used: 6.25 (estimated) Volatilization from Water: Henry LC: 0.00829 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.552 hours Half-Life from Model Lake : 136.2 hours (5.675 days) Removal In Wastewater Treatment: Total removal: 93.52 percent Total biodegradation: 0.73 percent Total sludge adsorption: 89.58 percent Total to Air: 3.22 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.227 9.99 1000 Water 2.95 900 1000 Soil 38 1.8e+003 1000 Sediment 58.8 8.1e+003 0 Persistence Time: 2.27e+003 hr
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