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: 71277-05-9

SMILES : CCCCCCCCC=CC=O

CHEM : (Z)-undec-2-enal

MOL FOR: C11 H20 O1

MOL WT : 168.28

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

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 v1.67 estimate) = 4.04

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

Boiling Pt (deg C): 240.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 2.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0454 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 6.05 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 22.27

log Kow used: 4.04 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 59.147 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 : 4.07E-004 atm-m3/mole (4.13E+001 Pa-m3/mole)

Group Method: 2.56E-004 atm-m3/mole (2.60E+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: 4.514E-004 atm-m3/mole (4.574E+001 Pa-m3/mole)

VP: 0.0454 mm Hg (source: MPBPVP)

WS: 22.3 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.04 (KowWin est)

Log Kaw used: -1.779 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.819

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0605

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1480 (weeks )

Biowin4 (Primary Survey Model) : 4.0707 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9816

Biowin6 (MITI Non-Linear Model): 0.9705

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5962

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): 5.8 Pa (0.0435 mm Hg)

Log Koa (Koawin est ): 5.819

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

Mackay model : 5.17E-007

Octanol/air (Koa) model: 1.62E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.87E-005

Mackay model : 4.14E-005

Octanol/air (Koa) model: 1.29E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 45.5842 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 48.1682 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.816 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.665 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):

3E-005 (Junge-Pankow, Mackay avg)

1.29E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 119.7 L/kg (MCI method)

Log Koc: 2.078 (MCI method)

Koc : 852 L/kg (Kow method)

Log Koc: 2.930 (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 = 0.958 (BCF = 9.071 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1655 days (HL = 1.464 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.603 (BCF = 400.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.603 (BAF = 401.1)

log Kow used: 4.04 (estimated)

Volatilization from Water:

Henry LC: 0.000256 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.291 hours

Half-Life from Model Lake : 155.6 hours (6.482 days)

Removal In Wastewater Treatment:

Total removal: 37.99 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 30.33 percent

Total to Air: 7.35 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.17 5.53 1000

Water 25.5 360 1000

Soil 73.1 720 1000

Sediment 0.168 3.24e+003 0

Persistence Time: 329 hr

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