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CAS Number: 135-79-5
SMILES : n(c(c(cc(c1)C(C)C)cc2)c1)c2
CHEM : Quinoline, 6-(1-methylethyl)-
MOL FOR: C12 H13 N1
MOL WT : 171.24
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 280.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 65.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00227 (Modified Grain method)
VP (Pa, 25 deg C) : 0.303 (Modified Grain method)
Subcooled liquid VP: 0.0054 mm Hg (25 deg C, Mod-Grain method)
: 0.72 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 51.26
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 400.18 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.34E-006 atm-m3/mole (1.36E-001 Pa-m3/mole)
Group Method: 3.54E-006 atm-m3/mole (3.58E-001 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: 9.978E-006 atm-m3/mole (1.011E+000 Pa-m3/mole)
VP: 0.00227 mm Hg (source: MPBPVP)
WS: 51.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -4.261 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.861
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7207
Biowin2 (Non-Linear Model) : 0.7603
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7459 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5321 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2431
Biowin6 (MITI Non-Linear Model): 0.1985
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0230
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): 0.72 Pa (0.0054 mm Hg)
Log Koa (Koawin est ): 7.861
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.17E-006
Octanol/air (Koa) model: 1.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00015
Mackay model : 0.000333
Octanol/air (Koa) model: 0.00142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.7952 E-12 cm3/molecule-sec
Half-Life = 0.359 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.308 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000242 (Junge-Pankow, Mackay avg)
0.00142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7393 L/kg (MCI method)
Log Koc: 3.869 (MCI method)
Koc : 1331 L/kg (Kow method)
Log Koc: 3.124 (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 = 2.041 (BCF = 110 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2223 days (HL = 0.5994 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.197 (BCF = 157.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.197 (BAF = 157.4)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 3.54E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 217.8 hours (9.073 days)
Half-Life from Model Lake : 2485 hours (103.6 days)
Removal In Wastewater Treatment:
Total removal: 15.67 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 15.30 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.328 8.62 1000
Water 16.1 900 1000
Soil 76.7 1.8e+003 1000
Sediment 6.89 8.1e+003 0
Persistence Time: 1.13e+003 hr