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CAS Number: 1702-17-6
SMILES : OC(=O)c1nc(CL)ccc1CL
CHEM : 3,6-Dichloropicolinic acid
MOL FOR: C6 H3 CL2 N1 O2
MOL WT : 192.00
------------------------------ 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) = 1.63
Log Kow (Exper. database match) = 1.06
Exper. Ref: COMER,J ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.64E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00885 (Modified Grain method)
MP (exp database): 151 deg C
VP (exp database): 1.20E-05 mm Hg (1.60E-003 Pa) at 25 deg C
Subcooled liquid VP: 0.000212 mm Hg (25 deg C, exp database VP )
: 0.0282 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5974
log Kow used: 1.06 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7850 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22901 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Halopyrdines -acid
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.92E-009 atm-m3/mole (4.98E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.03E-09 atm-m3/mole (3.07E-004 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: 2.808E-009 atm-m3/mole (2.845E-004 Pa-m3/mole)
VP: 6.64E-005 mm Hg (source: MPBPVP)
WS: 5.97E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (exp database)
Log Kaw used: -6.907 (exp database)
Log Koa (KOAWIN v1.10 estimate): 7.967
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3136
Biowin2 (Non-Linear Model) : 0.0491
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2354 (months )
Biowin4 (Primary Survey Model) : 3.2291 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5132
Biowin6 (MITI Non-Linear Model): 0.2261
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7473
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): 0.0283 Pa (0.000212 mm Hg)
Log Koa (Koawin est ): 7.967
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000106
Octanol/air (Koa) model: 2.28E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00382
Mackay model : 0.00842
Octanol/air (Koa) model: 0.00182
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.5481 E-12 cm3/molecule-sec
Half-Life = 19.513 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00612 (Junge-Pankow, Mackay avg)
0.00182 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 21.39 L/kg (MCI method)
Log Koc: 1.330 (MCI method)
Koc : 8.287 L/kg (Kow method)
Log Koc: 0.918 (Kow method)
Experimental Log Koc: 1.56 (database)
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) = -1.3173 days (HL = 0.04816 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.223 (BCF = 1.671)
Log BAF Arnot-Gobas method (upper trophic) = 0.223 (BAF = 1.671)
log Kow used: 1.06 (expkow database)
Volatilization from Water:
Henry LC: 3.03E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.677E+005 hours (1.116E+004 days)
Half-Life from Model Lake : 2.921E+006 hours (1.217E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.0252 468 1000
Water 29.7 1.44e+003 1000
Soil 70.2 2.88e+003 1000
Sediment 0.0885 1.3e+004 0
Persistence Time: 1.63e+003 hr