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CAS Number: 852282-89-4
SMILES : CC(C)c1c(c(ccc1)C(C)C)N2C(=O)c3c4c(c(cc3)Oc5ccc(cc5)C(C)(C)CC(C)(C)C)
cccc4C2(=O)
CHEM :
MOL FOR: C38 H43 N1 O3
MOL WT : 561.77
------------------------------ 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) = 11.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 736.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 323.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.39E-018 (Modified Grain method)
VP (Pa, 25 deg C) : 9.85E-016 (Modified Grain method)
Subcooled liquid VP: 1.71E-014 mm Hg (25 deg C, Mod-Grain method)
: 2.28E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.275e-009
log Kow used: 11.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6177e-007 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Imides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.41E-009 atm-m3/mole (3.45E-004 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: 7.509E-010 atm-m3/mole (7.608E-005 Pa-m3/mole)
VP: 7.39E-018 mm Hg (source: MPBPVP)
WS: 7.27E-009 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 11.11 (KowWin est)
Log Kaw used: -6.856 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.966
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3535
Biowin2 (Non-Linear Model) : 0.0066
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3257 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6704 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4964
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.6524
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): 2.28E-012 Pa (1.71E-014 mm Hg)
Log Koa (Koawin est ): 17.966
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.32E+006
Octanol/air (Koa) model: 2.27E+005
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 = 43.8660 E-12 cm3/molecule-sec
Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.926 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 2.847E+006 L/kg (MCI method)
Log Koc: 6.454 (MCI method)
Koc : 4.427E+006 L/kg (Kow method)
Log Koc: 6.646 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.112 (BCF = 129.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 3.2627 days (HL = 1831 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.799 (BCF = 6.299)
Log BAF Arnot-Gobas method (upper trophic) = 4.417 (BAF = 2.61e+004)
log Kow used: 11.11 (estimated)
Volatilization from Water:
Henry LC: 3.41E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.07E+005 hours (1.696E+004 days)
Half-Life from Model Lake : 4.44E+006 hours (1.85E+005 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.26 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 0.0407 5.85 1000
Water 5.66 4.32e+003 1000
Soil 94 8.64e+003 1000
Sediment 0.324 3.89e+004 0
Persistence Time: 5.17e+003 hr