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: 041496-43-9

SMILES : O=CC(C)Cc(ccc(c1)C)c1

CHEM : Benzenepropanal, a,4-dimethyl-

MOL FOR: C11 H14 O1

MOL WT : 162.23

------------------------------ 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) = 3.00

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

Boiling Pt (deg C): 246.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 18.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0329 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.38 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 184

log Kow used: 3.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 271.77 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.07E-005 atm-m3/mole (1.08E+000 Pa-m3/mole)

Group Method: 4.15E-006 atm-m3/mole (4.21E-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: 3.817E-005 atm-m3/mole (3.867E+000 Pa-m3/mole)

VP: 0.0329 mm Hg (source: MPBPVP)

WS: 184 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.00 (KowWin est)

Log Kaw used: -3.359 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.359

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0643

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7133 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6733 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6093

Biowin6 (MITI Non-Linear Model): 0.7629

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1621

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.25 Pa (0.0319 mm Hg)

Log Koa (Koawin est ): 6.359

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

Mackay model : 7.05E-007

Octanol/air (Koa) model: 5.61E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.55E-005

Mackay model : 5.64E-005

Octanol/air (Koa) model: 4.49E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 33.0601 E-12 cm3/molecule-sec

Half-Life = 0.324 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.882 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.09E-005 (Junge-Pankow, Mackay avg)

4.49E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 94.78 L/kg (MCI method)

Log Koc: 1.977 (MCI method)

Koc : 226.6 L/kg (Kow method)

Log Koc: 2.355 (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 = 1.645 (BCF = 44.16 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1611 days (HL = 0.6901 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.886 (BCF = 76.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.886 (BAF = 76.92)

log Kow used: 3.00 (estimated)

Volatilization from Water:

Henry LC: 4.15E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 181 hours (7.541 days)

Half-Life from Model Lake : 2081 hours (86.72 days)

Removal In Wastewater Treatment:

Total removal: 5.91 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.56 percent

Total to Air: 0.22 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.404 7.76 1000

Water 24.9 900 1000

Soil 74.6 1.8e+003 1000

Sediment 0.161 8.1e+003 0

Persistence Time: 886 hr

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