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: 41814-78-2

SMILES : Cc1cccc2sc3nncn3c12

CHEM : Tricyclazole

MOL FOR: C9 H7 N3 S1

MOL WT : 189.24

------------------------------ 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) = 2.48

Log Kow (Exper. database match) = 1.70

Exper. Ref: HANSCH,C ET AL. (1995)

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 340.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000147 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0196 (Modified Grain method)

MP (exp database): 187 deg C

BP (exp database): 275 deg C

VP (exp database): 2.00E-07 mm Hg (2.67E-005 Pa) at 25 deg C

Subcooled liquid VP: 8E-006 mm Hg (25 deg C, exp database VP )

: 0.00107 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 136

log Kow used: 1.70 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1600 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 302.26 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.38E-010 atm-m3/mole (5.45E-005 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 3.11E-11 atm-m3/mole (3.15E-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: 2.691E-007 atm-m3/mole (2.727E-002 Pa-m3/mole)

VP: 0.000147 mm Hg (source: MPBPVP)

WS: 136 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 1.70 (exp database)

Log Kaw used: -8.896 (exp database)

Log Koa (KOAWIN v1.10 estimate): 10.596

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7121

Biowin2 (Non-Linear Model) : 0.7107

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7061 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5062 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2235

Biowin6 (MITI Non-Linear Model): 0.1044

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0826

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): 0.00107 Pa (8E-006 mm Hg)

Log Koa (Koawin est ): 10.596

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.00281

Octanol/air (Koa) model: 0.00968

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0922

Mackay model : 0.184

Octanol/air (Koa) model: 0.436

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 19.7155 E-12 cm3/molecule-sec

Half-Life = 0.543 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.510 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.138 (Junge-Pankow, Mackay avg)

0.436 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 513.9 L/kg (MCI method)

Log Koc: 2.711 (MCI method)

Koc : 86.76 L/kg (Kow method)

Log Koc: 1.938 (Kow method)

Experimental Log Koc: 3.09 (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 = 0.789 (BCF = 6.147 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0395 days (HL = 0.0913 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.671 (BCF = 4.692)

Log BAF Arnot-Gobas method (upper trophic) = 0.671 (BAF = 4.692)

log Kow used: 1.70 (expkow database)

Volatilization from Water:

Henry LC: 3.11E-011 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.59E+007 hours (1.079E+006 days)

Half-Life from Model Lake : 2.825E+008 hours (1.177E+007 days)

Removal In Wastewater Treatment:

Total removal: 2.05 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.95 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 0.000236 13 1000

Water 12.5 900 1000

Soil 87.1 1.8e+003 1000

Sediment 0.355 8.1e+003 0

Persistence Time: 1.79e+003 hr

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