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: 018829-56-6

SMILES : O=CC=CCCCCCC

CHEM : 2-Nonenal, (E)-

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 3.06

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

Boiling Pt (deg C): 202.61 (Adapted Stein & Brown method)

Melting Pt (deg C): -20.20 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.317 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 42.2 (Mean VP of Antoine & Grain methods)

MP (exp database): < 25 deg C

BP (exp database): 101 @ 16 mm Hg deg C

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

Water Solubility at 25 deg C (mg/L): 204.9

log Kow used: 3.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 584.48 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 2.31E-004 atm-m3/mole (2.34E+001 Pa-m3/mole)

Group Method: 1.28E-004 atm-m3/mole (1.30E+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: 2.855E-004 atm-m3/mole (2.892E+001 Pa-m3/mole)

VP: 0.317 mm Hg (source: MPBPVP)

WS: 205 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.06 (KowWin est)

Log Kaw used: -2.025 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.085

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0738

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2099 (weeks )

Biowin4 (Primary Survey Model) : 4.1111 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9662

Biowin6 (MITI Non-Linear Model): 0.9691

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5443

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): 38.7 Pa (0.29 mm Hg)

Log Koa (Koawin est ): 5.085

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

Mackay model : 7.76E-008

Octanol/air (Koa) model: 2.99E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.8E-006

Mackay model : 6.21E-006

Octanol/air (Koa) model: 2.39E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.7581 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 45.3421 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.002 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.831 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

4.5E-006 (Junge-Pankow, Mackay avg)

2.39E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 36.05 L/kg (MCI method)

Log Koc: 1.557 (MCI method)

Koc : 244.6 L/kg (Kow method)

Log Koc: 2.388 (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 = 1.684 (BCF = 48.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1128 days (HL = 0.7712 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.943 (BCF = 87.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.943 (BAF = 87.61)

log Kow used: 3.06 (estimated)

Volatilization from Water:

Henry LC: 0.000128 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.625 hours

Half-Life from Model Lake : 171.6 hours (7.149 days)

Removal In Wastewater Treatment:

Total removal: 11.79 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.90 percent

Total to Air: 5.77 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.33 5.89 1000

Water 32.8 360 1000

Soil 65.8 720 1000

Sediment 0.109 3.24e+003 0

Persistence Time: 304 hr

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