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CAS Number: 156980-59-5
SMILES : CC1CC=CC2C3C(O3)(C(C4C2(C(=O)CCC(=O)C(=O)C(=C1)C)C(=O)NC4C(C)c5cnc6cc
ccc65)C)C
CHEM :
MOL FOR: C33 H38 N2 O5
MOL WT : 542.68
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 763.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 335.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.75E-019 (Modified Grain method)
VP (Pa, 25 deg C) : 1.3E-016 (Modified Grain method)
Subcooled liquid VP: 3.27E-015 mm Hg (25 deg C, Mod-Grain method)
: 4.36E-013 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03131
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.055378 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.69E-025 atm-m3/mole (4.75E-020 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.224E-017 atm-m3/mole (2.253E-012 Pa-m3/mole)
VP: 9.75E-019 mm Hg (source: MPBPVP)
WS: 0.0313 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -22.717 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.497
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0456
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.4155 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8628 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3355
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.3497
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): 4.36E-013 Pa (3.27E-015 mm Hg)
Log Koa (Koawin est ): 27.497
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E+006
Octanol/air (Koa) model: 7.71E+014
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 = 122.9497 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.044 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 27.393749 E-17 cm3/molecule-sec
Half-Life = 0.042 Days (at 7E11 mol/cm3)
Half-Life = 1.004 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.149E+004 L/kg (MCI method)
Log Koc: 4.060 (MCI method)
Koc : 1549 L/kg (Kow method)
Log Koc: 3.190 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.424E+000 L/mol-sec
Ka Half-Life at pH 7: 56.315 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.822 (BCF = 664.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3642 days (HL = 2.313 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.917 (BCF = 825.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.924 (BAF = 839.3)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 4.69E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.908E+021 hours (1.212E+020 days)
Half-Life from Model Lake : 3.172E+022 hours (1.322E+021 days)
Removal In Wastewater Treatment:
Total removal: 69.53 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.91 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 5.87e-010 0.678 1000
Water 3.63 4.32e+003 1000
Soil 91.5 8.64e+003 1000
Sediment 4.86 3.89e+004 0
Persistence Time: 8.52e+003 hr