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: 000122-78-1

SMILES : O=CCc(cccc1)c1

CHEM : Benzeneacetaldehyde


MOL WT : 120.15

------------------------------ 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) = 1.54

Log Kow (Exper. database match) = 1.78

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 201.51 (Adapted Stein & Brown method)

Melting Pt (deg C): -10.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.354 (Modified Grain method)

VP (Pa, 25 deg C) : 47.2 (Modified Grain method)

MP (exp database): 33.5 deg C

BP (exp database): 195 deg C

VP (exp database): 3.92E-01 mm Hg (5.23E+001 Pa) at 25 deg C

Subcooled liquid VP: 0.476 mm Hg (25 deg C, exp database VP )

: 63.4 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 3026

log Kow used: 1.78 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4774.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.48E-006 atm-m3/mole (5.55E-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: 1.849E-005 atm-m3/mole (1.874E+000 Pa-m3/mole)

VP: 0.354 mm Hg (source: MPBPVP)

WS: 3.03E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.78 (exp database)

Log Kaw used: -3.650 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.430

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1577

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9031 (weeks )

Biowin4 (Primary Survey Model) : 3.8074 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7515

Biowin6 (MITI Non-Linear Model): 0.9069

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5779

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): 63.5 Pa (0.476 mm Hg)

Log Koa (Koawin est ): 5.430

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

Mackay model : 4.73E-008

Octanol/air (Koa) model: 6.61E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.71E-006

Mackay model : 3.78E-006

Octanol/air (Koa) model: 5.29E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.3055 E-12 cm3/molecule-sec

Half-Life = 0.407 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.879 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.74E-006 (Junge-Pankow, Mackay avg)

5.29E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.2 L/kg (MCI method)

Log Koc: 1.305 (MCI method)

Koc : 47.91 L/kg (Kow method)

Log Koc: 1.680 (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 = 0.841 (BCF = 6.941 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9091 days (HL = 0.1233 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.760 (BCF = 5.757)

Log BAF Arnot-Gobas method (upper trophic) = 0.760 (BAF = 5.757)

log Kow used: 1.78 (expkow database)

Volatilization from Water:

Henry LC: 5.48E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 118.2 hours (4.926 days)

Half-Life from Model Lake : 1382 hours (57.57 days)

Removal In Wastewater Treatment:

Total removal: 2.39 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.99 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.14 9.76 1000

Water 35.8 360 1000

Soil 63 720 1000

Sediment 0.0958 3.24e+003 0

Persistence Time: 388 hr

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