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: 872-50-4

SMILES : O=C1CCCN1C

CHEM : 1-Methyl-2-pyrrolidone

MOL FOR: C5 H9 N1 O1

MOL WT : 99.13

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -0.11

Log Kow (Exper. database match) = -0.38

Exper. Ref: SASAKI,H ET AL. (1988)

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

Boiling Pt (deg C): 201.93 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 43.5 (Mean VP of Antoine & Grain methods)

MP (exp database): -24 deg C

BP (exp database): 202 deg C

VP (exp database): 3.45E-01 mm Hg (4.60E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 2.483e+005

log Kow used: -0.38 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.5016e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 3.16E-008 atm-m3/mole (3.20E-003 Pa-m3/mole)

Group Method: Incomplete

Exper Database: 3.20E-09 atm-m3/mole (3.24E-004 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: 1.713E-007 atm-m3/mole (1.735E-002 Pa-m3/mole)

VP: 0.326 mm Hg (source: MPBPVP)

WS: 2.48E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.38 (exp database)

Log Kaw used: -6.883 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.503

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9105

Biowin2 (Non-Linear Model) : 0.9865

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9259 (weeks )

Biowin4 (Primary Survey Model) : 3.9101 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6034

Biowin6 (MITI Non-Linear Model): 0.7822

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1714

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 46 Pa (0.345 mm Hg)

Log Koa (Koawin est ): 6.503

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

Mackay model : 6.52E-008

Octanol/air (Koa) model: 7.82E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.36E-006

Mackay model : 5.22E-006

Octanol/air (Koa) model: 6.25E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.9910 E-12 cm3/molecule-sec

Half-Life = 0.486 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.837 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.79E-006 (Junge-Pankow, Mackay avg)

6.25E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.401 L/kg (MCI method)

Log Koc: 0.869 (MCI method)

Koc : 4.651 L/kg (Kow method)

Log Koc: 0.668 (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) = -1.9694 days (HL = 0.01073 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.043 (BCF = 0.9064)

Log BAF Arnot-Gobas method (upper trophic) = -0.043 (BAF = 0.9064)

log Kow used: -0.38 (expkow database)

Volatilization from Water:

Henry LC: 3.2E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.822E+005 hours (7590 days)

Half-Life from Model Lake : 1.987E+006 hours (8.281E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.066 11.7 1000

Water 32.5 360 1000

Soil 67.3 720 1000

Sediment 0.0697 3.24e+003 0

Persistence Time: 608 hr

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