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: 003491-63-2

SMILES : CCC=C(c1ccccc1)C=O

CHEM : Benzeneacetaldehyde, -propylidene-

MOL FOR: C11 H12 O1

MOL WT : 160.22

------------------------------ 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) = 2.86

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

Boiling Pt (deg C): 257.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 13.34 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0181 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.42 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 248.3

log Kow used: 2.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 566.82 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 : 3.33E-006 atm-m3/mole (3.38E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.537E-005 atm-m3/mole (1.557E+000 Pa-m3/mole)

VP: 0.0181 mm Hg (source: MPBPVP)

WS: 248 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.86 (KowWin est)

Log Kaw used: -3.866 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.726

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0840

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8894 (weeks )

Biowin4 (Primary Survey Model) : 3.8181 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7440

Biowin6 (MITI Non-Linear Model): 0.8484

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5726

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): 2.4 Pa (0.018 mm Hg)

Log Koa (Koawin est ): 6.726

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

Mackay model : 1.25E-006

Octanol/air (Koa) model: 1.31E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.51E-005

Mackay model : 0.0001

Octanol/air (Koa) model: 0.000104

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 49.3584 E-12 cm3/molecule-sec

Half-Life = 0.217 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.600 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec

Half-Life = 0.525 Days (at 7E11 mol/cm3)

Half-Life = 12.593 Hrs

Fraction sorbed to airborne particulates (phi):

7.26E-005 (Junge-Pankow, Mackay avg)

0.000104 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 115 L/kg (MCI method)

Log Koc: 2.061 (MCI method)

Koc : 189.6 L/kg (Kow method)

Log Koc: 2.278 (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 = 1.552 (BCF = 35.62 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1544 days (HL = 0.7007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.780 (BCF = 60.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.780 (BAF = 60.26)

log Kow used: 2.86 (estimated)

Volatilization from Water:

Henry LC: 3.33E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 223.8 hours (9.327 days)

Half-Life from Model Lake : 2548 hours (106.2 days)

Removal In Wastewater Treatment:

Total removal: 4.84 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.54 percent

Total to Air: 0.18 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.393 3.68 1000

Water 27.7 360 1000

Soil 71.7 720 1000

Sediment 0.178 3.24e+003 0

Persistence Time: 438 hr

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