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CAS Number: 25488-33-9
SMILES : Cc1c2c(c3c(c1)c4ccccc4N3)C5CC(O2)(CCC5C(=C)C)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) = 7.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 452.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 190.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.08E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-006 (Modified Grain method)
Subcooled liquid VP: 4.36E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.81E-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): 0.0002492
log Kow used: 7.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00059327 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.35E-008 atm-m3/mole (4.41E-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: 1.414E-005 atm-m3/mole (1.433E+000 Pa-m3/mole)
VP: 8.08E-009 mm Hg (source: MPBPVP)
WS: 0.000249 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.49 (KowWin est)
Log Kaw used: -5.750 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.240
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4133
Biowin2 (Non-Linear Model) : 0.1272
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9118 (months )
Biowin4 (Primary Survey Model) : 3.0478 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0112
Biowin6 (MITI Non-Linear Model): 0.0090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1550
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): 5.81E-005 Pa (4.36E-007 mm Hg)
Log Koa (Koawin est ): 13.240
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0516
Octanol/air (Koa) model: 4.27
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.651
Mackay model : 0.805
Octanol/air (Koa) model: 0.997
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.9030 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.636 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.728 (Junge-Pankow, Mackay avg)
0.997 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.3E+005 L/kg (MCI method)
Log Koc: 5.114 (MCI method)
Koc : 1.204E+005 L/kg (Kow method)
Log Koc: 5.081 (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 = 3.884 (BCF = 7651 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2028 days (HL = 0.6269 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.554 (BCF = 35.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.688 (BAF = 48.8)
log Kow used: 7.49 (estimated)
Volatilization from Water:
Henry LC: 4.35E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.451E+004 hours (1021 days)
Half-Life from Model Lake : 2.675E+005 hours (1.115E+004 days)
Removal In Wastewater Treatment:
Total removal: 93.97 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.20 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 0.0225 1.2 1000
Water 8.03 1.44e+003 1000
Soil 61.5 2.88e+003 1000
Sediment 30.5 1.3e+004 0
Persistence Time: 2.37e+003 hr