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 Num: 002440-22-4

SMILES : Oc1ccc(C)cc1n2nc3ccccc3n2

CHEM : Phenol, 2-(2H-benzotriazol-2-yl)-4-methyl-

MOL FOR: C13 H11 N3 O1

MOL WT : 225.25

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.00

Log Kow (Exper. database match) = 4.31

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

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

Boiling Pt (deg C): 396.60 (Adapted Stein & Brown method)

Melting Pt (deg C): 164.30 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.87E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 2.49E-005 (Modified Grain method)

MP (exp database): 131-133 deg C

Subcooled liquid VP: 2.15E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000287 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 25.59

log Kow used: 4.31 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2931.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzotriazoles

Phenols

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

Bond Method : 6.12E-014 atm-m3/mole (6.20E-009 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: 2.166E-009 atm-m3/mole (2.195E-004 Pa-m3/mole)

VP: 1.87E-007 mm Hg (source: MPBPVP)

WS: 25.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.31 (exp database)

Log Kaw used: -11.602 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.912

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8108

Biowin2 (Non-Linear Model) : 0.7851

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6829 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4939 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2052

Biowin6 (MITI Non-Linear Model): 0.0878

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1230

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): 0.000287 Pa (2.15E-006 mm Hg)

Log Koa (Koawin est ): 15.912

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

Mackay model : 0.0105

Octanol/air (Koa) model: 2E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.274

Mackay model : 0.456

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 30.4624 E-12 cm3/molecule-sec

Half-Life = 0.351 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.213 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.365 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3915 L/kg (MCI method)

Log Koc: 3.593 (MCI method)

Koc : 3539 L/kg (Kow method)

Log Koc: 3.549 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.511 (BCF = 324.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0097 days (HL = 1.023 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.554 (BCF = 358.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.555 (BAF = 358.9)

log Kow used: 4.31 (expkow database)

Volatilization from Water:

Henry LC: 6.12E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.436E+010 hours (5.983E+008 days)

Half-Life from Model Lake : 1.566E+011 hours (6.526E+009 days)

Removal In Wastewater Treatment:

Total removal: 45.81 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 45.36 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 5.32e-007 8.43 1000

Water 11 900 1000

Soil 86.6 1.8e+003 1000

Sediment 2.47 8.1e+003 0

Persistence Time: 1.89e+003 hr

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