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: 88-12-0

SMILES : O=C(N(C=C)CC1)C1

CHEM : 2-Pyrrolidinone, 1-ethenyl-

MOL FOR: C6 H9 N1 O1

MOL WT : 111.14

------------------------------ 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) = 0.25

Log Kow (Exper. database match) = 0.37

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

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

Boiling Pt (deg C): 219.88 (Adapted Stein & Brown method)

Melting Pt (deg C): 28.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.132 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 17.6 (Mean VP of Antoine & Grain methods)

MP (exp database): 13.5 deg C

BP (exp database): 93 @ 11 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 5.209e+004

log Kow used: 0.37 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.5164e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

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

Bond Method : 5.53E-008 atm-m3/mole (5.60E-003 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: 3.706E-007 atm-m3/mole (3.755E-002 Pa-m3/mole)

VP: 0.132 mm Hg (source: MPBPVP)

WS: 5.21E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.37 (exp database)

Log Kaw used: -5.646 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.016

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9048

Biowin2 (Non-Linear Model) : 0.9840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8993 (weeks )

Biowin4 (Primary Survey Model) : 3.8928 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5859

Biowin6 (MITI Non-Linear Model): 0.7307

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3124

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): 16.4 Pa (0.123 mm Hg)

Log Koa (Koawin est ): 6.016

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

Mackay model : 1.83E-007

Octanol/air (Koa) model: 2.55E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.61E-006

Mackay model : 1.46E-005

Octanol/air (Koa) model: 2.04E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 37.2134 E-12 cm3/molecule-sec

Half-Life = 0.287 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.449 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

1.06E-005 (Junge-Pankow, Mackay avg)

2.04E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.12 L/kg (MCI method)

Log Koc: 1.150 (MCI method)

Koc : 12.09 L/kg (Kow method)

Log Koc: 1.082 (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) = -1.7183 days (HL = 0.01913 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.000 (BCF = 1)

Log BAF Arnot-Gobas method (upper trophic) = 0.000 (BAF = 1)

log Kow used: 0.37 (expkow database)

Volatilization from Water:

Henry LC: 5.53E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.116E+004 hours (465.1 days)

Half-Life from Model Lake : 1.219E+005 hours (5078 days)

Removal In Wastewater Treatment:

Total removal: 1.86 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 0.462 6.61 1000

Water 34.1 360 1000

Soil 65.4 720 1000

Sediment 0.0826 3.24e+003 0

Persistence Time: 464 hr

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