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CAS Number: 1918-02-1
SMILES : Nc1c(CL)c(CL)nc(C(=O)(O))c1CL
CHEM : Picloram
MOL FOR: C6 H3 CL3 N2 O2
MOL WT : 241.46
------------------------------ 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) = 1.36
Log Kow (Exper. database match) = 1.90
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 373.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 153.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.2E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 4.27E-005 (Modified Grain method)
MP (exp database): 218.5 deg C
VP (exp database): 7.21E-11 mm Hg (9.61E-009 Pa) at 20 deg C
Subcooled liquid VP: 5.91E-009 mm Hg (20 deg C, exp database VP )
: 7.88E-007 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 628.6
log Kow used: 1.90 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 430 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19367 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)-acid
Halopyrdines -acid
Pyridine-alpha-Acid -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.29E-012 atm-m3/mole (1.30E-007 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.33E-14 atm-m3/mole (5.40E-009 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: 1.617E-010 atm-m3/mole (1.639E-005 Pa-m3/mole)
VP: 3.2E-007 mm Hg (source: MPBPVP)
WS: 629 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (exp database)
Log Kaw used: -11.662 (exp database)
Log Koa (KOAWIN v1.10 estimate): 13.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1261
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7845 (months )
Biowin4 (Primary Survey Model) : 2.8840 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1981
Biowin6 (MITI Non-Linear Model): 0.0128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2581
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): 7.88E-007 Pa (5.91E-009 mm Hg)
Log Koa (Koawin est ): 13.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.81
Octanol/air (Koa) model: 8.95
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.993
Mackay model : 0.997
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.8542 E-12 cm3/molecule-sec
Half-Life = 12.522 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.995 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 38.77 L/kg (MCI method)
Log Koc: 1.588 (MCI method)
Koc : 32.05 L/kg (Kow method)
Log Koc: 1.506 (Kow method)
Experimental Log Koc: 1.3 (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) = -1.6298 days (HL = 0.02345 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.581 (BCF = 3.81)
Log BAF Arnot-Gobas method (upper trophic) = 0.581 (BAF = 3.81)
log Kow used: 1.90 (expkow database)
Volatilization from Water:
Henry LC: 5.33E-014 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.707E+010 hours (7.112E+008 days)
Half-Life from Model Lake : 1.862E+011 hours (7.759E+009 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 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 4.47e-007 300 1000
Water 23.7 1.44e+003 1000
Soil 76.2 2.88e+003 1000
Sediment 0.0909 1.3e+004 0
Persistence Time: 1.87e+003 hr