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: 135-88-6

SMILES : N(c(ccc(c1ccc2)c2)c1)c(cccc3)c3

CHEM : 2-Naphthalenamine, N-phenyl-

MOL FOR: C16 H13 N1

MOL WT : 219.29

------------------------------ 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) = 4.47

Log Kow (Exper. database match) = 4.38

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

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

Boiling Pt (deg C): 363.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 114.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.64E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000219 (Modified Grain method)

MP (exp database): 108 deg C

BP (exp database): 395.5 deg C

Subcooled liquid VP: 1.07E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00143 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.311

log Kow used: 4.38 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.2557 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.03E-007 atm-m3/mole (1.04E-002 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: 7.498E-008 atm-m3/mole (7.597E-003 Pa-m3/mole)

VP: 1.64E-006 mm Hg (source: MPBPVP)

WS: 6.31 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.38 (exp database)

Log Kaw used: -5.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.756

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5375

Biowin2 (Non-Linear Model) : 0.4469

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6016 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4279 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0007

Biowin6 (MITI Non-Linear Model): 0.0269

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3687

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): 0.00143 Pa (1.07E-005 mm Hg)

Log Koa (Koawin est ): 9.756

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

Mackay model : 0.0021

Octanol/air (Koa) model: 0.0014

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0706

Mackay model : 0.144

Octanol/air (Koa) model: 0.101

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec

Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 22.222 Min

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.107 (Junge-Pankow, Mackay avg)

0.101 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.914E+004 L/kg (MCI method)

Log Koc: 4.464 (MCI method)

Koc : 2119 L/kg (Kow method)

Log Koc: 3.326 (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 = 2.557 (BCF = 360.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3997 days (HL = 2.51 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.5)

log Kow used: 4.38 (expkow database)

Volatilization from Water:

Henry LC: 1.03E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8419 hours (350.8 days)

Half-Life from Model Lake : 9.197E+004 hours (3832 days)

Removal In Wastewater Treatment:

Total removal: 49.60 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 49.12 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 0.0256 0.741 1000

Water 12.8 900 1000

Soil 65.9 1.8e+003 1000

Sediment 21.2 8.1e+003 0

Persistence Time: 1.34e+003 hr

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