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CAS Number: 120928-09-8
SMILES : n1cnc2ccccc2c1OCCc3ccc(C(C)(C)C)cc3
CHEM : Fenazaquin
MOL FOR: C20 H22 N2 O1
MOL WT : 306.41
------------------------------ 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) = 5.76
Log Kow (Exper. database match) = 5.51
Exper. Ref: TOMLIN,C (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 422.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 170.49 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.27E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 9.69E-005 (Modified Grain method)
MP (exp database): 78.5 deg C
VP (exp database): 2.55E-08 mm Hg (3.40E-006 Pa) at 25 deg C
Subcooled liquid VP: 8.62E-008 mm Hg (25 deg C, exp database VP )
: 1.15E-005 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2219
log Kow used: 5.51 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 0.22 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.33211 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.25E-008 atm-m3/mole (4.31E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 4.67E-08 atm-m3/mole (4.73E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.321E-006 atm-m3/mole (1.338E-001 Pa-m3/mole)
VP: 7.27E-007 mm Hg (source: MPBPVP)
WS: 0.222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (exp database)
Log Kaw used: -5.719 (exp database)
Log Koa (KOAWIN v1.10 estimate): 11.229
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6043
Biowin2 (Non-Linear Model) : 0.4403
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1770 (months )
Biowin4 (Primary Survey Model) : 3.2608 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1323
Biowin6 (MITI Non-Linear Model): 0.0409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5135
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): 1.15E-005 Pa (8.62E-008 mm Hg)
Log Koa (Koawin est ): 11.229
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.261
Octanol/air (Koa) model: 0.0416
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.904
Mackay model : 0.954
Octanol/air (Koa) model: 0.769
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.6483 E-12 cm3/molecule-sec
Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.321 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.929 (Junge-Pankow, Mackay avg)
0.769 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.198E+005 L/kg (MCI method)
Log Koc: 5.078 (MCI method)
Koc : 2.674E+004 L/kg (Kow method)
Log Koc: 4.427 (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 = 3.302 (BCF = 2007 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4179 days (HL = 2.617 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.992 (BCF = 982.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.038 (BAF = 1091)
log Kow used: 5.51 (expkow database)
Volatilization from Water:
Henry LC: 4.67E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.195E+004 hours (914.5 days)
Half-Life from Model Lake : 2.396E+005 hours (9982 days)
Removal In Wastewater Treatment:
Total removal: 88.41 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 87.66 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 0.0603 6.64 1000
Water 5.07 1.44e+003 1000
Soil 54.3 2.88e+003 1000
Sediment 40.6 1.3e+004 0
Persistence Time: 3.28e+003 hr