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CAS Num: 000091-53-2
SMILES : O(c(ccc(NC(C=C1C)(C)C)c12)c2)CC
CHEM : Quinoline, 6-ethoxy-1,2-dihydro-2,2,4-trimethyl-
MOL FOR: C14 H19 N1 O1
MOL WT : 217.31
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 316.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 104.68 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000132 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0176 (Modified Grain method)
BP (exp database): 123-125 @ 2 mm Hg deg C
Subcooled liquid VP: 0.000795 mm Hg (25 deg C, Mod-Grain method)
: 0.106 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.46
log Kow used: 3.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20.093 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.42E-007 atm-m3/mole (2.45E-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: 2.162E-006 atm-m3/mole (2.190E-001 Pa-m3/mole)
VP: 0.000132 mm Hg (source: MPBPVP)
WS: 17.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.87 (KowWin est)
Log Kaw used: -5.005 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.875
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3583
Biowin2 (Non-Linear Model) : 0.1886
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3137 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3495 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2527
Biowin6 (MITI Non-Linear Model): 0.0866
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2501
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): 0.106 Pa (0.000795 mm Hg)
Log Koa (Koawin est ): 8.875
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.83E-005
Octanol/air (Koa) model: 0.000184
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00102
Mackay model : 0.00226
Octanol/air (Koa) model: 0.0145
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 128.2352 E-12 cm3/molecule-sec
Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.001 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
0.00164 (Junge-Pankow, Mackay avg)
0.0145 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1269 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 1197 L/kg (Kow method)
Log Koc: 3.078 (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 v3.00):
Log BCF from regression-based method = 2.224 (BCF = 167.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4121 days (HL = 2.583 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.659 (BCF = 455.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.660 (BAF = 456.9)
log Kow used: 3.87 (estimated)
Volatilization from Water:
Henry LC: 2.42E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3568 hours (148.7 days)
Half-Life from Model Lake : 3.905E+004 hours (1627 days)
Removal In Wastewater Treatment:
Total removal: 24.51 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 24.22 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0443 1 1000
Water 18 900 1000
Soil 80.6 1.8e+003 1000
Sediment 1.28 8.1e+003 0
Persistence Time: 1.06e+003 hr