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CAS Number: 25488-37-3
SMILES : Cc1c2c3c4c(c1)c5ccccc5N4C(C6C3CC(O2)(CC6)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) = 6.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 433.11 (Adapted Stein & Brown method)
Melting Pt (deg C): 181.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.02E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 4.03E-006 (Modified Grain method)
Subcooled liquid VP: 1.29E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000171 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.001404
log Kow used: 6.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00052253 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.37E-007 atm-m3/mole (3.41E-002 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: 9.381E-006 atm-m3/mole (9.505E-001 Pa-m3/mole)
VP: 3.02E-008 mm Hg (source: MPBPVP)
WS: 0.0014 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.61 (KowWin est)
Log Kaw used: -4.861 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.471
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2579
Biowin2 (Non-Linear Model) : 0.0186
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5798 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7147 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1173
Biowin6 (MITI Non-Linear Model): 0.0188
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.2188
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): 0.000172 Pa (1.29E-006 mm Hg)
Log Koa (Koawin est ): 11.471
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0174
Octanol/air (Koa) model: 0.0726
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.387
Mackay model : 0.583
Octanol/air (Koa) model: 0.853
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 151.3766 E-12 cm3/molecule-sec
Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.485 (Junge-Pankow, Mackay avg)
0.853 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.409E+004 L/kg (MCI method)
Log Koc: 4.870 (MCI method)
Koc : 3.734E+004 L/kg (Kow method)
Log Koc: 4.572 (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 = 4.029 (BCF = 1.069e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5703 days (HL = 0.269 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.792 (BCF = 61.97)
Log BAF Arnot-Gobas method (upper trophic) = 1.798 (BAF = 62.87)
log Kow used: 6.61 (estimated)
Volatilization from Water:
Henry LC: 3.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3165 hours (131.9 days)
Half-Life from Model Lake : 3.468E+004 hours (1445 days)
Removal In Wastewater Treatment:
Total removal: 93.57 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.79 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 0.0123 1.7 1000
Water 3.76 4.32e+003 1000
Soil 69.1 8.64e+003 1000
Sediment 27.1 3.89e+004 0
Persistence Time: 6.22e+003 hr