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: 1127-76-0

SMILES : CCc1cccc2ccccc12

CHEM : 1-Ethylnaphthalene

MOL FOR: C12 H12

MOL WT : 156.23

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.21

Log Kow (Exper. database match) = 4.40

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 266.67 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0172 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.29 (Mean VP of Antoine & Grain methods)

MP (exp database): -13.9 deg C

BP (exp database): 258.6 deg C

VP (exp database): 5.22E-02 mm Hg (6.96E+000 Pa) at 25 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 12.44

log Kow used: 4.40 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 10.7 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.1094 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 7.71E-004 atm-m3/mole (7.81E+001 Pa-m3/mole)

Group Method: 6.14E-004 atm-m3/mole (6.23E+001 Pa-m3/mole)

Exper Database: 6.85E-04 atm-m3/mole (6.94E+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: 2.842E-004 atm-m3/mole (2.880E+001 Pa-m3/mole)

VP: 0.0172 mm Hg (source: MPBPVP)

WS: 12.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.40 (exp database)

Log Kaw used: -1.553 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.953

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7278

Biowin2 (Non-Linear Model) : 0.7970

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7791 (weeks )

Biowin4 (Primary Survey Model) : 3.5538 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2496

Biowin6 (MITI Non-Linear Model): 0.2229

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0333

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.7837

BioHC Half-Life (days) : 6.0765

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

Vapor pressure (liquid/subcooled): 6.96 Pa (0.0522 mm Hg)

Log Koa (Koawin est ): 5.953

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

Mackay model : 4.31E-007

Octanol/air (Koa) model: 2.2E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.56E-005

Mackay model : 3.45E-005

Octanol/air (Koa) model: 1.76E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 54.7740 E-12 cm3/molecule-sec

Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.343 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.5E-005 (Junge-Pankow, Mackay avg)

1.76E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4823 L/kg (MCI method)

Log Koc: 3.683 (MCI method)

Koc : 6582 L/kg (Kow method)

Log Koc: 3.818 (Kow method)

Experimental Log Koc: 3.78 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.570 (BCF = 371.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6422 days (HL = 4.387 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.026 (BCF = 1062)

Log BAF Arnot-Gobas method (upper trophic) = 3.036 (BAF = 1086)

log Kow used: 4.40 (expkow database)

Volatilization from Water:

Henry LC: 0.000685 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 2.344 hours

Half-Life from Model Lake : 130.4 hours (5.432 days)

Removal In Wastewater Treatment:

Total removal: 58.62 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 46.83 percent

Total to Air: 11.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.707 4.69 1000

Water 16.6 360 1000

Soil 80.2 720 1000

Sediment 2.47 3.24e+003 0

Persistence Time: 420 hr

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