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: 000083-34-1

SMILES : c1ccc2c(C)cnc2c1

CHEM : 1H-Indole, 3-methyl-

MOL FOR: C9 H9 N1

MOL WT : 131.18

------------------------------ 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) = 2.60

Log Kow (Exper. database match) = 2.60

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

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

Boiling Pt (deg C): 267.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 53.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0023 (Modified Grain method)

VP (Pa, 25 deg C) : 0.307 (Modified Grain method)

MP (exp database): 97.5 deg C

BP (exp database): 266 deg C

VP (exp database): 5.55E-03 mm Hg (7.40E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.0289 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 547.6

log Kow used: 2.60 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 498 mg/L (25 deg C)

Exper. Ref: PEARLMAN,RS ET AL. (1984)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 187.55 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 9.78E-007 atm-m3/mole (9.90E-002 Pa-m3/mole)

Group Method: 2.13E-006 atm-m3/mole (2.16E-001 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: 7.250E-007 atm-m3/mole (7.346E-002 Pa-m3/mole)

VP: 0.0023 mm Hg (source: MPBPVP)

WS: 548 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.60 (exp database)

Log Kaw used: -4.398 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.998

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7398

Biowin2 (Non-Linear Model) : 0.8485

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8344 (weeks )

Biowin4 (Primary Survey Model) : 3.5899 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4044

Biowin6 (MITI Non-Linear Model): 0.4126

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0128

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): 3.85 Pa (0.0289 mm Hg)

Log Koa (Koawin est ): 6.998

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

Mackay model : 7.79E-007

Octanol/air (Koa) model: 2.44E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.81E-005

Mackay model : 6.23E-005

Octanol/air (Koa) model: 0.000195

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.1360 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.52E-005 (Junge-Pankow, Mackay avg)

0.000195 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1387 L/kg (MCI method)

Log Koc: 3.142 (MCI method)

Koc : 180.4 L/kg (Kow method)

Log Koc: 2.256 (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 = 1.382 (BCF = 24.13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2294 days (HL = 0.5896 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.556 (BCF = 36.01)

Log BAF Arnot-Gobas method (upper trophic) = 1.556 (BAF = 36.01)

log Kow used: 2.60 (expkow database)

Volatilization from Water:

Henry LC: 2.13E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 316 hours (13.17 days)

Half-Life from Model Lake : 3543 hours (147.6 days)

Removal In Wastewater Treatment:

Total removal: 3.53 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.31 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.131 1.28 1000

Water 24.5 360 1000

Soil 74.2 720 1000

Sediment 1.16 3.24e+003 0

Persistence Time: 463 hr

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