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 Num: 022629-49-8


CHEM : 2-Tridecenenitrile

MOL FOR: C13 H23 N1

MOL WT : 193.34

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 5.04

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

Boiling Pt (deg C): 297.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00192 (Modified Grain method)

VP (Pa, 25 deg C) : 0.256 (Modified Grain method)

Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.271

log Kow used: 5.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.8723 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Nitriles

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

Bond Method : 2.76E-003 atm-m3/mole (2.80E+002 Pa-m3/mole)

Group Method: 3.62E-003 atm-m3/mole (3.67E+002 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: 3.843E-004 atm-m3/mole (3.894E+001 Pa-m3/mole)

VP: 0.00192 mm Hg (source: MPBPVP)

WS: 1.27 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.04 (KowWin est)

Log Kaw used: -0.948 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.988

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0709

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9879 (weeks )

Biowin4 (Primary Survey Model) : 3.7727 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6662

Biowin6 (MITI Non-Linear Model): 0.7540

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5256

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): 0.297 Pa (0.00223 mm Hg)

Log Koa (Koawin est ): 5.988

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

Mackay model : 1.01E-005

Octanol/air (Koa) model: 2.39E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000364

Mackay model : 0.000807

Octanol/air (Koa) model: 1.91E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 21.3803 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 22.5963 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 6.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 5.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.028438 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-]

Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000585 (Junge-Pankow, Mackay avg)

1.91E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3439 L/kg (MCI method)

Log Koc: 3.536 (MCI method)

Koc : 1.274E+004 L/kg (Kow method)

Log Koc: 4.105 (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 v3.00):

Log BCF from regression-based method = 1.619 (BCF = 41.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3655 days (HL = 2.32 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.940 (BCF = 870.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.953 (BAF = 896.4)

log Kow used: 5.04 (estimated)

Volatilization from Water:

Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.644 hours

Half-Life from Model Lake : 134.5 hours (5.605 days)

Removal In Wastewater Treatment:

Total removal: 85.30 percent

Total biodegradation: 0.52 percent

Total sludge adsorption: 69.24 percent

Total to Air: 15.55 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.1 11.9 1000

Water 17.2 360 1000

Soil 78.9 720 1000

Sediment 1.85 3.24e+003 0

Persistence Time: 370 hr

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