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: 13434-12-3

SMILES : CC(C)CCNC(=O)C

CHEM :

MOL FOR: C7 H15 N1 O1

MOL WT : 129.20

------------------------------ 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) = 1.19

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

Boiling Pt (deg C): 255.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 55.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0107 (Modified Grain method)

VP (Pa, 25 deg C) : 1.42 (Modified Grain method)

Subcooled liquid VP: 0.0202 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8839

log Kow used: 1.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 48664 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Amides

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

Bond Method : 7.63E-008 atm-m3/mole (7.73E-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: 2.058E-007 atm-m3/mole (2.085E-002 Pa-m3/mole)

VP: 0.0107 mm Hg (source: MPBPVP)

WS: 8.84E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.19 (KowWin est)

Log Kaw used: -5.506 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.696

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8962

Biowin2 (Non-Linear Model) : 0.9795

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8594 (weeks )

Biowin4 (Primary Survey Model) : 3.8668 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5038

Biowin6 (MITI Non-Linear Model): 0.6222

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0844

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): 2.69 Pa (0.0202 mm Hg)

Log Koa (Koawin est ): 6.696

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

Mackay model : 1.11E-006

Octanol/air (Koa) model: 1.22E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.02E-005

Mackay model : 8.91E-005

Octanol/air (Koa) model: 9.75E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.4460 E-12 cm3/molecule-sec

Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.885 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.47E-005 (Junge-Pankow, Mackay avg)

9.75E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 32.37 L/kg (MCI method)

Log Koc: 1.510 (MCI method)

Koc : 36.12 L/kg (Kow method)

Log Koc: 1.558 (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 = 0.455 (BCF = 2.853 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5040 days (HL = 0.03134 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.247 (BCF = 1.764)

Log BAF Arnot-Gobas method (upper trophic) = 0.247 (BAF = 1.764)

log Kow used: 1.19 (estimated)

Volatilization from Water:

Henry LC: 7.63E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8723 hours (363.5 days)

Half-Life from Model Lake : 9.526E+004 hours (3969 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 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 0.781 17.8 1000

Water 28.1 360 1000

Soil 71 720 1000

Sediment 0.0894 3.24e+003 0

Persistence Time: 529 hr

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