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: 6125-24-2

SMILES : c1ccccc1CCN(=O)(=O)

CHEM : b-Nitroethyl benzene

MOL FOR: C8 H9 N1 O2

MOL WT : 151.17

------------------------------ 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) = 2.16

Log Kow (Exper. database match) = 2.08

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

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

Boiling Pt (deg C): 244.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 3.63 (Mean VP of Antoine & Grain methods)

MP (exp database): -23 deg C

BP (exp database): 250 deg C

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

Water Solubility at 25 deg C (mg/L): 511.3

log Kow used: 2.08 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 299.84 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 4.51E-006 atm-m3/mole (4.57E-001 Pa-m3/mole)

Group Method: 1.14E-006 atm-m3/mole (1.16E-001 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: 1.058E-005 atm-m3/mole (1.072E+000 Pa-m3/mole)

VP: 0.0272 mm Hg (source: MPBPVP)

WS: 511 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (exp database)

Log Kaw used: -3.734 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.814

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8583

Biowin2 (Non-Linear Model) : 0.9623

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8123 (weeks )

Biowin4 (Primary Survey Model) : 3.5660 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2972

Biowin6 (MITI Non-Linear Model): 0.2824

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4813

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): 3.55 Pa (0.0266 mm Hg)

Log Koa (Koawin est ): 5.814

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

Mackay model : 8.46E-007

Octanol/air (Koa) model: 1.6E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.06E-005

Mackay model : 6.77E-005

Octanol/air (Koa) model: 1.28E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.1058 E-12 cm3/molecule-sec

Half-Life = 2.095 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 25.138 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.91E-005 (Junge-Pankow, Mackay avg)

1.28E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 736.9 L/kg (MCI method)

Log Koc: 2.867 (MCI method)

Koc : 197.1 L/kg (Kow method)

Log Koc: 2.295 (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 = 1.039 (BCF = 10.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1187 days (HL = 0.07608 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.922 (BCF = 8.353)

Log BAF Arnot-Gobas method (upper trophic) = 0.922 (BAF = 8.353)

log Kow used: 2.08 (expkow database)

Volatilization from Water:

Henry LC: 1.14E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 632.7 hours (26.36 days)

Half-Life from Model Lake : 7005 hours (291.9 days)

Removal In Wastewater Treatment:

Total removal: 2.39 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.23 percent

Total to Air: 0.06 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.51 50.3 1000

Water 23.5 360 1000

Soil 73.3 720 1000

Sediment 0.64 3.24e+003 0

Persistence Time: 502 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy