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: 609-41-6

SMILES : CC(=O)n1cccc1

CHEM :

MOL FOR: C6 H7 N1 O1

MOL WT : 109.13

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.56

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

Boiling Pt (deg C): 173.20 (Adapted Stein & Brown method)

Melting Pt (deg C): -3.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.34 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 179 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.645e+004

log Kow used: 0.56 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4103e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 4.08E-006 atm-m3/mole (4.14E-001 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: 5.279E-006 atm-m3/mole (5.349E-001 Pa-m3/mole)

VP: 1.34 mm Hg (source: MPBPVP)

WS: 3.65E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.56 (KowWin est)

Log Kaw used: -3.778 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.338

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6956

Biowin2 (Non-Linear Model) : 0.8114

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9580 (weeks )

Biowin4 (Primary Survey Model) : 3.6903 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4208

Biowin6 (MITI Non-Linear Model): 0.4689

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3748

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): 163 Pa (1.22 mm Hg)

Log Koa (Koawin est ): 4.338

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

Mackay model : 1.84E-008

Octanol/air (Koa) model: 5.35E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.66E-007

Mackay model : 1.48E-006

Octanol/air (Koa) model: 4.28E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 110.1020 E-12 cm3/molecule-sec

Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.166 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.07E-006 (Junge-Pankow, Mackay avg)

4.28E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.515 L/kg (MCI method)

Log Koc: 0.978 (MCI method)

Koc : 10.13 L/kg (Kow method)

Log Koc: 1.006 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3344 days (HL = 0.4631 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.100 (BCF = 1.26)

Log BAF Arnot-Gobas method (upper trophic) = 0.100 (BAF = 1.26)

log Kow used: 0.56 (estimated)

Volatilization from Water:

Henry LC: 4.08E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 151 hours (6.291 days)

Half-Life from Model Lake : 1735 hours (72.27 days)

Removal In Wastewater Treatment:

Total removal: 2.09 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.23 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.327 2.33 1000

Water 40.5 360 1000

Soil 59.1 720 1000

Sediment 0.0903 3.24e+003 0

Persistence Time: 362 hr

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