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CAS Num: 053452-65-6
SMILES : CCCCc1ccc2c(c1)cccn2
CHEM : Quinoline, butyl-
MOL FOR: C13 H15 N1
MOL WT : 185.27
------------------------------ 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) = 4.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 304.92 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000467 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0623 (Modified Grain method)
Subcooled liquid VP: 0.0015 mm Hg (25 deg C, Mod-Grain method)
: 0.2 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 14.44
log Kow used: 4.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.022 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-006 atm-m3/mole (1.80E-001 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-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: 7.884E-006 atm-m3/mole (7.988E-001 Pa-m3/mole)
VP: 0.000467 mm Hg (source: MPBPVP)
WS: 14.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.16 (KowWin est)
Log Kaw used: -4.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.298
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8224
Biowin2 (Non-Linear Model) : 0.9426
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0132 (weeks )
Biowin4 (Primary Survey Model) : 3.7810 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2538
Biowin6 (MITI Non-Linear Model): 0.2062
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2036
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): 0.2 Pa (0.0015 mm Hg)
Log Koa (Koawin est ): 8.298
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.5E-005
Octanol/air (Koa) model: 4.88E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000542
Mackay model : 0.0012
Octanol/air (Koa) model: 0.00389
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.7022 E-12 cm3/molecule-sec
Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.925 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00087 (Junge-Pankow, Mackay avg)
0.00389 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.57E+004 L/kg (MCI method)
Log Koc: 4.196 (MCI method)
Koc : 4074 L/kg (Kow method)
Log Koc: 3.610 (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 = 2.414 (BCF = 259.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1209 days (HL = 0.757 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.423 (BCF = 264.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.423 (BAF = 264.7)
log Kow used: 4.16 (estimated)
Volatilization from Water:
Henry LC: 5.11E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 157.3 hours (6.556 days)
Half-Life from Model Lake : 1831 hours (76.27 days)
Removal In Wastewater Treatment:
Total removal: 38.00 percent
Total biodegradation: 0.38 percent
Total sludge adsorption: 37.44 percent
Total to Air: 0.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.669 7.85 1000
Water 21.3 360 1000
Soil 68.2 720 1000
Sediment 9.82 3.24e+003 0
Persistence Time: 510 hr