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CAS Number: 31077-94-8
SMILES : Cc1c2c(c3c(c1)c4ccccc4N3)C5C6C(C5(C)C)CCC6(O2)C
CHEM :
MOL FOR: C23 H25 N1 O1
MOL WT : 331.46
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 446.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.59E-006 (Modified Grain method)
Subcooled liquid VP: 6E-007 mm Hg (25 deg C, Mod-Grain method)
: 8E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0003817
log Kow used: 7.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00033145 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.18E-008 atm-m3/mole (2.21E-003 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: 1.360E-005 atm-m3/mole (1.378E+000 Pa-m3/mole)
VP: 1.19E-008 mm Hg (source: MPBPVP)
WS: 0.000382 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.27 (KowWin est)
Log Kaw used: -6.050 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.320
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2294
Biowin2 (Non-Linear Model) : 0.0254
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6997 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8943 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0372
Biowin6 (MITI Non-Linear Model): 0.0090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.2623
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): 8E-005 Pa (6E-007 mm Hg)
Log Koa (Koawin est ): 13.320
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0375
Octanol/air (Koa) model: 5.13
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.575
Mackay model : 0.75
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 142.1640 E-12 cm3/molecule-sec
Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.903 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.663 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.224E+005 L/kg (MCI method)
Log Koc: 5.088 (MCI method)
Koc : 9.1E+004 L/kg (Kow method)
Log Koc: 4.959 (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 = 3.990 (BCF = 9771 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0436 days (HL = 1.106 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.972 (BCF = 93.83)
Log BAF Arnot-Gobas method (upper trophic) = 2.234 (BAF = 171.3)
log Kow used: 7.27 (estimated)
Volatilization from Water:
Henry LC: 2.18E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.89E+004 hours (2037 days)
Half-Life from Model Lake : 5.336E+005 hours (2.223E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.93 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.15 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 0.0111 1.81 1000
Water 3.55 4.32e+003 1000
Soil 70.1 8.64e+003 1000
Sediment 26.4 3.89e+004 0
Persistence Time: 6.62e+003 hr