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: 87-28-5

SMILES : O=C(OCCO)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-, 2-hydroxyethyl ester

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 1.63

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

Boiling Pt (deg C): 324.48 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.16E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00289 (Modified Grain method)

MP (exp database): 37 deg C

Subcooled liquid VP: 2.78E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0037 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.681e+004

log Kow used: 1.63 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1.27e+004 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 86395 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 2.21E-010 atm-m3/mole (2.24E-005 Pa-m3/mole)

Group Method: 3.46E-014 atm-m3/mole (3.50E-009 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: 1.931E-010 atm-m3/mole (1.957E-005 Pa-m3/mole)

VP: 2.16E-005 mm Hg (source: MPBPVP)

WS: 2.68E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.63 (KowWin est)

Log Kaw used: -8.044 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.674

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1095

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1531 (weeks )

Biowin4 (Primary Survey Model) : 3.9830 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8710

Biowin6 (MITI Non-Linear Model): 0.9272

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8917

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): 0.00371 Pa (2.78E-005 mm Hg)

Log Koa (Koawin est ): 9.674

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

Mackay model : 0.000809

Octanol/air (Koa) model: 0.00116

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0284

Mackay model : 0.0608

Octanol/air (Koa) model: 0.0848

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 16.9126 E-12 cm3/molecule-sec

Half-Life = 0.632 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.589 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0446 (Junge-Pankow, Mackay avg)

0.0848 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.06 L/kg (MCI method)

Log Koc: 1.148 (MCI method)

Koc : 32.85 L/kg (Kow method)

Log Koc: 1.517 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.487 (BCF = 3.068 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1120 days (HL = 0.007727 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.232 (BCF = 1.706)

Log BAF Arnot-Gobas method (upper trophic) = 0.232 (BAF = 1.706)

log Kow used: 1.63 (estimated)

Volatilization from Water:

Henry LC: 2.21E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.576E+006 hours (1.49E+005 days)

Half-Life from Model Lake : 3.901E+007 hours (1.625E+006 days)

Removal In Wastewater Treatment:

Total removal: 2.02 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.92 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 0.00462 15.2 1000

Water 28.7 360 1000

Soil 71.2 720 1000

Sediment 0.0695 3.24e+003 0

Persistence Time: 655 hr

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