- 5 of 5 defined stereocentres
Abietane
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1C[C@H](CC[C@H]21)C(C)C
InChI=1S/C20H36/c1-14(2)15-7-9-17-16(13-15)8-10-18-19(3,4)11-6-12-20(17,18)5/h14-18H,6-13H2,1-5H3/t15-,16-,17-,18-,20+/m0/s1
STIVVCHBLMGYSL-ZYNAIFEFSA-N
CSID:5256821, http://www.chemspider.com/Chemical-Structure.5256821.html (accessed 13:35, Apr 19, 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) = 7.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.53 (Adapted Stein & Brown method) Melting Pt (deg C): 83.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000493 (Modified Grain method) Subcooled liquid VP: 0.0018 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): 0.0009297 log Kow used: 7.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00013781 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.62E+000 atm-m3/mole Group Method: 1.17E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.929E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.87 (KowWin est) Log Kaw used: 2.030 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2480 Biowin2 (Non-Linear Model) : 0.0126 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1639 (months ) Biowin4 (Primary Survey Model) : 3.1419 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1837 Biowin6 (MITI Non-Linear Model): 0.0360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1984 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 4.0739 BioHC Half-Life (days) : 11855.5195 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.24 Pa (0.0018 mm Hg) Log Koa (Koawin est ): 5.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.25E-005 Octanol/air (Koa) model: 1.7E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000451 Mackay model : 0.000999 Octanol/air (Koa) model: 1.36E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.9673 E-12 cm3/molecule-sec Half-Life = 0.369 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.431 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000725 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.907E+005 Log Koc: 5.592 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 = 3.621 (BCF = 4175) log Kow used: 7.87 (estimated) Volatilization from Water: Henry LC: 2.62 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.697 hours Half-Life from Model Lake : 157.9 hours (6.581 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 96.38 percent Total biodegradation: 0.54 percent Total sludge adsorption: 80.02 percent Total to Air: 15.82 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0886 8.86 1000 Water 1.44 1.44e+003 1000 Soil 28.7 2.88e+003 1000 Sediment 69.8 1.3e+004 0 Persistence Time: 4.55e+003 hr
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