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: 000123-08-0

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

CHEM : Benzaldehyde, 4-hydroxy-


MOL WT : 122.12

------------------------------ 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) = 1.23

Log Kow (Exper. database match) = 1.35

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

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

Boiling Pt (deg C): 239.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 42.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.51E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00602 (Modified Grain method)

MP (exp database): 117 deg C

BP (exp database): 310 deg C

VP (exp database): 1.13E-04 mm Hg (1.51E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.000918 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 2.635e+004

log Kow used: 1.35 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 8450 mg/L (25 deg C)

Exper. Ref: JIN,LJ ET AL. (1998)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18815 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)


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

Bond Method : 1.40E-009 atm-m3/mole (1.42E-004 Pa-m3/mole)

Group Method: 3.46E-009 atm-m3/mole (3.50E-004 Pa-m3/mole)

Exper Database: 5.11E-10 atm-m3/mole (5.18E-005 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: 2.750E-010 atm-m3/mole (2.787E-005 Pa-m3/mole)

VP: 4.51E-005 mm Hg (source: MPBPVP)

WS: 2.64E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.35 (exp database)

Log Kaw used: -7.680 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.030

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0898

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0080 (weeks )

Biowin4 (Primary Survey Model) : 3.9079 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8573

Biowin6 (MITI Non-Linear Model): 0.9378

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6577

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): 0.122 Pa (0.000918 mm Hg)

Log Koa (Koawin est ): 9.030

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

Mackay model : 2.45E-005

Octanol/air (Koa) model: 0.000263

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000885

Mackay model : 0.00196

Octanol/air (Koa) model: 0.0206

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 27.9929 E-12 cm3/molecule-sec

Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.585 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00142 (Junge-Pankow, Mackay avg)

0.0206 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.24 L/kg (MCI method)

Log Koc: 1.154 (MCI method)

Koc : 40.68 L/kg (Kow method)

Log Koc: 1.609 (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 = 0.558 (BCF = 3.612 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0238 days (HL = 0.09467 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.432 (BCF = 2.703)

Log BAF Arnot-Gobas method (upper trophic) = 0.432 (BAF = 2.703)

log Kow used: 1.35 (expkow database)

Volatilization from Water:

Henry LC: 5.11E-010 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.266E+006 hours (5.276E+004 days)

Half-Life from Model Lake : 1.381E+007 hours (5.755E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.94 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.84 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0106 9.17 1000

Water 28.7 360 1000

Soil 71.2 720 1000

Sediment 0.0697 3.24e+003 0

Persistence Time: 652 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy