BT

The Good Scents Company Information Listings

This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet

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

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy