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CAS Number: 535-83-1
SMILES : n1(C)(CL)cc(C(=O)O)ccc1
CHEM : TRIGONELLINE
MOL FOR: C7 H8 CL1 N1 O2
MOL WT : 173.60
------------------------------ 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) = -4.68
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000667 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0889 (Modified Grain method)
Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)
: 0.314 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -4.68 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.03E-015 atm-m3/mole (3.07E-010 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: 1.524E-010 atm-m3/mole (1.544E-005 Pa-m3/mole)
VP: 0.000667 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.68 (KowWin est)
Log Kaw used: -12.907 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.227
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8418
Biowin2 (Non-Linear Model) : 0.9510
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9034 (weeks )
Biowin4 (Primary Survey Model) : 3.6050 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6059
Biowin6 (MITI Non-Linear Model): 0.6128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6404
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.315 Pa (0.00236 mm Hg)
Log Koa (Koawin est ): 8.227
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.53E-006
Octanol/air (Koa) model: 4.14E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000344
Mackay model : 0.000762
Octanol/air (Koa) model: 0.0033
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.7930 E-12 cm3/molecule-sec
Half-Life = 0.991 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.892 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000553 (Junge-Pankow, Mackay avg)
0.0033 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.03 L/kg (MCI method)
Log Koc: 1.279 (MCI method)
Koc : 0.005539 L/kg (Kow method)
Log Koc: -2.257 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1113 days (HL = 0.007739 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.68 (estimated)
Volatilization from Water:
Henry LC: 3.03E-015 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.546E+011 hours (1.061E+010 days)
Half-Life from Model Lake : 2.777E+012 hours (1.157E+011 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 6.16e-008 23.8 1000
Water 26.9 360 1000
Soil 73 720 1000
Sediment 0.0708 3.24e+003 0
Persistence Time: 671 hr