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: 000120-75-2

SMILES : n(c(c(s1)ccc2)c2)c1C

CHEM : Benzothiazole, 2-methyl-

MOL FOR: C8 H7 N1 S1

MOL WT : 149.21

------------------------------ 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) = 2.72

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

Boiling Pt (deg C): 266.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.79 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0514 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.86 (Mean VP of Antoine & Grain methods)

MP (exp database): 14 deg C

BP (exp database): 238 deg C

VP (exp database): 2.99E-02 mm Hg (3.99E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 366.3

log Kow used: 2.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 245.83 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.13E-007 atm-m3/mole (4.18E-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: 2.755E-005 atm-m3/mole (2.791E+000 Pa-m3/mole)

VP: 0.0514 mm Hg (source: MPBPVP)

WS: 366 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.72 (KowWin est)

Log Kaw used: -4.773 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.493

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7312

Biowin2 (Non-Linear Model) : 0.8126

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7946 (weeks )

Biowin4 (Primary Survey Model) : 3.5639 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3426

Biowin6 (MITI Non-Linear Model): 0.2701

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): 3.99 Pa (0.0299 mm Hg)

Log Koa (Koawin est ): 7.493

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

Mackay model : 7.53E-007

Octanol/air (Koa) model: 7.64E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.72E-005

Mackay model : 6.02E-005

Octanol/air (Koa) model: 0.000611

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.4102 E-12 cm3/molecule-sec

Half-Life = 0.581 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.972 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.37E-005 (Junge-Pankow, Mackay avg)

0.000611 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1360 L/kg (MCI method)

Log Koc: 3.133 (MCI method)

Koc : 229.2 L/kg (Kow method)

Log Koc: 2.360 (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 = 1.459 (BCF = 28.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9471 days (HL = 0.113 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.386 (BCF = 24.33)

Log BAF Arnot-Gobas method (upper trophic) = 1.386 (BAF = 24.33)

log Kow used: 2.72 (estimated)

Volatilization from Water:

Henry LC: 4.13E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1733 hours (72.2 days)

Half-Life from Model Lake : 1.901E+004 hours (792 days)

Removal In Wastewater Treatment:

Total removal: 3.92 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.79 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1 13.9 1000

Water 23.3 360 1000

Soil 74.7 720 1000

Sediment 1.08 3.24e+003 0

Persistence Time: 500 hr

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