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 Num: 085351-07-1

SMILES : C(#N)CC(C)CCCCCCCCC

CHEM : Dodecanenitrile, 3-methyl-

MOL FOR: C13 H25 N1

MOL WT : 195.35

------------------------------ 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) = 5.18

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

Boiling Pt (deg C): 283.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.80 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00465 (Modified Grain method)

VP (Pa, 25 deg C) : 0.62 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.9404

log Kow used: 5.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.1986 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: 1.44E-003 atm-m3/mole (1.46E+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: 1.271E-003 atm-m3/mole (1.288E+002 Pa-m3/mole)

VP: 0.00465 mm Hg (source: MPBPVP)

WS: 0.94 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.18 (KowWin est)

Log Kaw used: -1.550 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.730

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) : 0.5975

Biowin6 (MITI Non-Linear Model): 0.7160

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4273

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): 0.62 Pa (0.00465 mm Hg)

Log Koa (Koawin est ): 6.730

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

Mackay model : 4.84E-006

Octanol/air (Koa) model: 1.32E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000175

Mackay model : 0.000387

Octanol/air (Koa) model: 0.000105

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.8793 E-12 cm3/molecule-sec

Half-Life = 0.900 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.805 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000281 (Junge-Pankow, Mackay avg)

0.000105 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3028 L/kg (MCI method)

Log Koc: 3.481 (MCI method)

Koc : 1.522E+004 L/kg (Kow method)

Log Koc: 4.182 (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 = 1.713 (BCF = 51.58 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2600 days (HL = 1.82 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.848 (BCF = 704.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.859 (BAF = 722.5)

log Kow used: 5.18 (estimated)

Volatilization from Water:

Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.995 hours

Half-Life from Model Lake : 139 hours (5.79 days)

Removal In Wastewater Treatment:

Total removal: 84.81 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 78.06 percent

Total to Air: 6.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.94 21.6 1000

Water 16.4 360 1000

Soil 79.1 720 1000

Sediment 1.57 3.24e+003 0

Persistence Time: 403 hr

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