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: 61789-53-5

SMILES : CCCCCCCCCCCCC(#N)

CHEM : Nitriles, coco

MOL FOR: C13 H25 N1

MOL WT : 195.35

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 5.26

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

Boiling Pt (deg C): 292.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.72 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00283 (Modified Grain method)

VP (Pa, 25 deg C) : 0.377 (Modified Grain method)

MP (exp database): 9.7 deg C

BP (exp database): 293 deg C

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

Water Solubility at 25 deg C (mg/L): 0.8138

log Kow used: 5.26 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.3119 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.90E-004 atm-m3/mole (6.99E+001 Pa-m3/mole)

Group Method: 1.20E-003 atm-m3/mole (1.21E+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: 8.939E-004 atm-m3/mole (9.057E+001 Pa-m3/mole)

VP: 0.00283 mm Hg (source: MPBPVP)

WS: 0.814 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.26 (KowWin est)

Log Kaw used: -1.550 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.810

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0700

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9834 (weeks )

Biowin4 (Primary Survey Model) : 3.7698 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7466

Biowin6 (MITI Non-Linear Model): 0.8658

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7247

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): 0.377 Pa (0.00283 mm Hg)

Log Koa (Koawin est ): 6.810

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

Mackay model : 7.95E-006

Octanol/air (Koa) model: 1.58E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000287

Mackay model : 0.000636

Octanol/air (Koa) model: 0.000127

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.9766 E-12 cm3/molecule-sec

Half-Life = 0.824 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.891 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000461 (Junge-Pankow, Mackay avg)

0.000127 (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 : 1.686E+004 L/kg (Kow method)

Log Koc: 4.227 (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 = 1.761 (BCF = 57.68 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2771 days (HL = 1.893 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 731.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.878 (BAF = 755.8)

log Kow used: 5.26 (estimated)

Volatilization from Water:

Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.108 hours

Half-Life from Model Lake : 140.2 hours (5.841 days)

Removal In Wastewater Treatment:

Total removal: 85.86 percent

Total biodegradation: 0.67 percent

Total sludge adsorption: 80.69 percent

Total to Air: 4.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.64 19.8 1000

Water 16.3 360 1000

Soil 79.3 720 1000

Sediment 1.75 3.24e+003 0

Persistence Time: 411 hr

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