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: 95-14-7

SMILES : c1ccc2nnnc2c1

CHEM : 1H-Benzotriazole


MOL WT : 119.13

------------------------------ 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) = 1.17

Log Kow (Exper. database match) = 1.44

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

Log Kow (Exper. database match) = 1.44

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 297.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 85.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.46E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00328 (Modified Grain method)

MP (exp database): 100 deg C

BP (exp database): 350 deg C

Subcooled liquid VP: 0.000132 mm Hg (25 deg C, Mod-Grain method)

: 0.0176 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5957

log Kow used: 1.44 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1.98e+004 mg/L (25 deg C)

Exper. Ref: DAVIS,LN ET AL. (1977)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 30294 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.47E-007 atm-m3/mole (1.49E-002 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: 6.473E-010 atm-m3/mole (6.559E-005 Pa-m3/mole)

VP: 2.46E-005 mm Hg (source: MPBPVP)

WS: 5.96E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.44 (exp database)

Log Kaw used: -5.221 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.661

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6908

Biowin2 (Non-Linear Model) : 0.7887

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9359 (weeks )

Biowin4 (Primary Survey Model) : 3.6759 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3906

Biowin6 (MITI Non-Linear Model): 0.3935

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4544

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): 0.0176 Pa (0.000132 mm Hg)

Log Koa (Koawin est ): 6.661

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

Mackay model : 0.00017

Octanol/air (Koa) model: 1.12E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00612

Mackay model : 0.0135

Octanol/air (Koa) model: 9E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.0000 E-12 cm3/molecule-sec

Half-Life = 10.696 Days (12-hr day; 1.5E6 OH/cm3)

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00979 (Junge-Pankow, Mackay avg)

9E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 52.92 L/kg (MCI method)

Log Koc: 1.724 (MCI method)

Koc : 62.3 L/kg (Kow method)

Log Koc: 1.795 (Kow method)

Experimental Log Koc: 1.69 (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 = 0.617 (BCF = 4.141 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5898 days (HL = 0.2572 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.546 (BCF = 3.514)

Log BAF Arnot-Gobas method (upper trophic) = 0.546 (BAF = 3.514)

log Kow used: 1.44 (expkow database)

Volatilization from Water:

Henry LC: 1.47E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4348 hours (181.2 days)

Half-Life from Model Lake : 4.753E+004 hours (1980 days)

Removal In Wastewater Treatment:

Total removal: 1.96 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.83 257 1000

Water 24.2 360 1000

Soil 73.9 720 1000

Sediment 0.0969 3.24e+003 0

Persistence Time: 606 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy