- 8 of 8 defined stereocentres
(1S,2S,6R,7R,8R,10R,12R,13R)-6-(Dihydroxymethyl)-13-hydroxy-2,6,13-trimethyltetracyclo[10.3.1.0~1,10~.0~2,7~]hexadec-8-yl benzoate
C[C@]1(CC[C@]23C[C@H]1C[C@@H]2C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)C(O)O)C)OC(=O)c5ccccc5)O
InChI=1S/C27H38O5/c1-24(23(29)30)10-7-11-25(2)21(24)20(32-22(28)17-8-5-4-6-9-17)15-18-14-19-16-27(18,25)13-12-26(19,3)31/h4-6,8-9,18-21,23,29-31H,7,10-16H2,1-3H3/t18-,19-,20-,21+,24-,25+,26-,27+/m1/s1
DNNPAHHOMCPOLY-BDHNHABWSA-N
CSID:65229, http://www.chemspider.com/Chemical-Structure.65229.html (accessed 07:16, Sep 25, 2023)
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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 537.25 (Adapted Stein & Brown method) Melting Pt (deg C): 230.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.06E-015 (Modified Grain method) Subcooled liquid VP: 1.13E-012 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): 0.03742 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.1471 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.40E-011 atm-m3/mole Group Method: 8.88E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.099E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -9.242 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.682 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4208 Biowin2 (Non-Linear Model) : 0.1136 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8548 (months ) Biowin4 (Primary Survey Model) : 3.0882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5311 Biowin6 (MITI Non-Linear Model): 0.0938 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5293 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): 1.51E-010 Pa (1.13E-012 mm Hg) Log Koa (Koawin est ): 14.682 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.99E+004 Octanol/air (Koa) model: 118 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.2738 E-12 cm3/molecule-sec Half-Life = 0.169 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.029 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.861E+004 Log Koc: 4.270 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec Kb Half-Life at pH 8: 2.332 years Kb Half-Life at pH 7: 23.323 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.840 (BCF = 691.4) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.4E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.798E+007 hours (3.666E+006 days) Half-Life from Model Lake : 9.598E+008 hours (3.999E+007 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0528 4.06 1000 Water 5.54 1.44e+003 1000 Soil 52.2 2.88e+003 1000 Sediment 42.2 1.3e+004 0 Persistence Time: 2.99e+003 hr
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