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: 22717-57-3

SMILES : O=C(OC)c(c(O)ccc1C)c1

CHEM : Benzoic acid, 2-hydroxy-5-methyl-, methyl ester

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.15

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

Boiling Pt (deg C): 269.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.99 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0157 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.09 (Mean VP of Antoine & Grain methods)

MP (exp database): -1 deg C

BP (exp database): 244.5 deg C

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 496.5

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1384.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 5.02E-006 atm-m3/mole (5.08E-001 Pa-m3/mole)

Group Method: 2.39E-009 atm-m3/mole (2.42E-004 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: 6.914E-006 atm-m3/mole (7.006E-001 Pa-m3/mole)

VP: 0.0157 mm Hg (source: MPBPVP)

WS: 497 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -3.688 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.838

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0131

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9537 (weeks )

Biowin4 (Primary Survey Model) : 3.8081 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6922

Biowin6 (MITI Non-Linear Model): 0.7941

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3510

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): 2.01 Pa (0.0151 mm Hg)

Log Koa (Koawin est ): 6.838

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

Mackay model : 1.49E-006

Octanol/air (Koa) model: 1.69E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.38E-005

Mackay model : 0.000119

Octanol/air (Koa) model: 0.000135

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.6192 E-12 cm3/molecule-sec

Half-Life = 0.785 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.424 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.65E-005 (Junge-Pankow, Mackay avg)

0.000135 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 141.3 L/kg (MCI method)

Log Koc: 2.150 (MCI method)

Koc : 587.1 L/kg (Kow method)

Log Koc: 2.769 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.991E-002 L/mol-sec

Kb Half-Life at pH 8: 268.214 days

Kb Half-Life at pH 7: 7.343 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.746 (BCF = 55.71 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5207 days (HL = 0.03015 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.081 (BCF = 12.05)

Log BAF Arnot-Gobas method (upper trophic) = 1.081 (BAF = 12.05)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 5.02E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 151.7 hours (6.319 days)

Half-Life from Model Lake : 1763 hours (73.44 days)

Removal In Wastewater Treatment:

Total removal: 7.44 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.04 percent

Total to Air: 0.27 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.61 18.8 1000

Water 26.8 360 1000

Soil 71.4 720 1000

Sediment 0.198 3.24e+003 0

Persistence Time: 450 hr

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