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: 80933-77-3

SMILES : Cc1c2CCCn2c(c1)C(=O)C

CHEM :

MOL FOR: C10 H13 N1 O1

MOL WT : 163.22

------------------------------ 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) = 2.58

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

Boiling Pt (deg C): 258.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00788 (Modified Grain method)

VP (Pa, 25 deg C) : 1.05 (Modified Grain method)

Subcooled liquid VP: 0.0174 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 414.2

log Kow used: 2.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2500.9 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Pyrazoles/Pyrroles

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

Bond Method : 2.51E-007 atm-m3/mole (2.55E-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: 4.086E-006 atm-m3/mole (4.140E-001 Pa-m3/mole)

VP: 0.00788 mm Hg (source: MPBPVP)

WS: 414 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.58 (KowWin est)

Log Kaw used: -4.989 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.569

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7860

Biowin2 (Non-Linear Model) : 0.8009

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6663 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4530 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3781

Biowin6 (MITI Non-Linear Model): 0.3641

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4644

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): 2.32 Pa (0.0174 mm Hg)

Log Koa (Koawin est ): 7.569

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

Mackay model : 1.29E-006

Octanol/air (Koa) model: 9.1E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.67E-005

Mackay model : 0.000103

Octanol/air (Koa) model: 0.000727

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 150.0791 E-12 cm3/molecule-sec

Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.855 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.51E-005 (Junge-Pankow, Mackay avg)

0.000727 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 276.3 L/kg (MCI method)

Log Koc: 2.441 (MCI method)

Koc : 353 L/kg (Kow method)

Log Koc: 2.548 (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 = 0.784 (BCF = 6.084 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0586 days (HL = 0.8737 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.564 (BCF = 36.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.564 (BAF = 36.61)

log Kow used: 2.58 (estimated)

Volatilization from Water:

Henry LC: 2.51E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2981 hours (124.2 days)

Half-Life from Model Lake : 3.263E+004 hours (1360 days)

Removal In Wastewater Treatment:

Total removal: 3.36 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.24 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 0.079 1.71 1000

Water 20.3 900 1000

Soil 79.3 1.8e+003 1000

Sediment 0.319 8.1e+003 0

Persistence Time: 1.01e+003 hr

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