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CAS Number: 42971-09-5
SMILES : O=C(OCC)C=4n1c3c(c2ccccc12)CCN5C3C(C=4)(CCC5)CC
CHEM :
MOL FOR: C22 H26 N2 O2
MOL WT : 350.46
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 454.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.06E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 9.41E-007 (Modified Grain method)
Subcooled liquid VP: 3.9E-007 mm Hg (25 deg C, Mod-Grain method)
: 5.2E-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): 5.924
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.1997 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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: 5.496E-010 atm-m3/mole (5.568E-005 Pa-m3/mole)
VP: 7.06E-009 mm Hg (source: MPBPVP)
WS: 5.92 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4204
Biowin2 (Non-Linear Model) : 0.2214
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0231 (months )
Biowin4 (Primary Survey Model) : 3.0611 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1545
Biowin6 (MITI Non-Linear Model): 0.0372
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4193
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): 5.2E-005 Pa (3.9E-007 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0577
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.676
Mackay model : 0.822
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 250.0506 E-12 cm3/molecule-sec
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.749 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.031E+005 L/kg (MCI method)
Log Koc: 5.013 (MCI method)
Koc : 2508 L/kg (Kow method)
Log Koc: 3.399 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.843E-003 L/mol-sec
Kb Half-Life at pH 8: 3.759 years
Kb Half-Life at pH 7: 37.592 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.776 (BCF = 597.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8116 days (HL = 0.01543 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.100 (BCF = 12.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.100 (BAF = 12.58)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 5.5E-010 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.994E+006 hours (8.31E+004 days)
Half-Life from Model Lake : 2.176E+007 hours (9.066E+005 days)
Removal In Wastewater Treatment:
Total removal: 66.44 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 65.84 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 0.005 1.03 1000
Water 4.91 1.44e+003 1000
Soil 60.1 2.88e+003 1000
Sediment 34.9 1.3e+004 0
Persistence Time: 3.61e+003 hr