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CAS Number: 70-19-9
SMILES : c1ncccc1C(=O)OCC2CCCO2
CHEM : Thurfyl nicotinate
MOL FOR: C11 H13 N1 O3
MOL WT : 207.23
------------------------------ 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) = 1.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00179 (Modified Grain method)
VP (Pa, 25 deg C) : 0.239 (Modified Grain method)
MP (exp database): < 25 deg C
BP (exp database): 115 @ 0.25 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4091
log Kow used: 1.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3491e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.91E-011 atm-m3/mole (7.00E-006 Pa-m3/mole)
Group Method: 1.58E-011 atm-m3/mole (1.60E-006 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: 1.193E-007 atm-m3/mole (1.209E-002 Pa-m3/mole)
VP: 0.00179 mm Hg (source: MPBPVP)
WS: 4.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.16 (KowWin est)
Log Kaw used: -8.549 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.709
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3211
Biowin2 (Non-Linear Model) : 0.2846
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6586 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7492 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5613
Biowin6 (MITI Non-Linear Model): 0.4781
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7154
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): 0.239 Pa (0.00179 mm Hg)
Log Koa (Koawin est ): 9.709
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.26E-005
Octanol/air (Koa) model: 0.00126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000454
Mackay model : 0.001
Octanol/air (Koa) model: 0.0913
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.3788 E-12 cm3/molecule-sec
Half-Life = 0.500 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.004 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000729 (Junge-Pankow, Mackay avg)
0.0913 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 91.22 L/kg (MCI method)
Log Koc: 1.960 (MCI method)
Koc : 38.63 L/kg (Kow method)
Log Koc: 1.587 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.224E-002 L/mol-sec
Kb Half-Life at pH 8: 97.540 days
Kb Half-Life at pH 7: 2.670 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.433 (BCF = 2.713 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0063 days (HL = 0.009856 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.111 (BCF = 1.291)
Log BAF Arnot-Gobas method (upper trophic) = 0.111 (BAF = 1.291)
log Kow used: 1.16 (estimated)
Volatilization from Water:
Henry LC: 6.91E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.22E+007 hours (5.082E+005 days)
Half-Life from Model Lake : 1.331E+008 hours (5.544E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.81 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 0.000593 12 1000
Water 17.7 900 1000
Soil 82.2 1.8e+003 1000
Sediment 0.111 8.1e+003 0
Persistence Time: 1.59e+003 hr