BT

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: 20921-04-4

SMILES : Oc1ccccc1CCC(=O)OCC

CHEM : ethyl 3-(2-hydroxyphenyl)propanoate

MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ 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) = 2.58

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

Boiling Pt (deg C): 300.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000186 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0249 (Modified Grain method)

Subcooled liquid VP: 0.000645 mm Hg (25 deg C, Mod-Grain method)

: 0.0859 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1108

log Kow used: 2.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2602.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 2.60E-009 atm-m3/mole (2.63E-004 Pa-m3/mole)

Group Method: 5.73E-010 atm-m3/mole (5.81E-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: 4.290E-008 atm-m3/mole (4.347E-003 Pa-m3/mole)

VP: 0.000186 mm Hg (source: MPBPVP)

WS: 1.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.58 (KowWin est)

Log Kaw used: -6.973 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.553

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9997

Biowin2 (Non-Linear Model) : 0.9970

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8917 (weeks )

Biowin4 (Primary Survey Model) : 3.7676 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6187

Biowin6 (MITI Non-Linear Model): 0.7479

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5576

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): 0.086 Pa (0.000645 mm Hg)

Log Koa (Koawin est ): 9.553

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

Mackay model : 3.49E-005

Octanol/air (Koa) model: 0.000877

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00126

Mackay model : 0.00278

Octanol/air (Koa) model: 0.0656

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 43.9098 E-12 cm3/molecule-sec

Half-Life = 0.244 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.923 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00202 (Junge-Pankow, Mackay avg)

0.0656 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 522.3 L/kg (MCI method)

Log Koc: 2.718 (MCI method)

Koc : 284.1 L/kg (Kow method)

Log Koc: 2.453 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec

Kb Half-Life at pH 8: 99.743 days

Kb Half-Life at pH 7: 2.731 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.371 (BCF = 23.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.7018 days (HL = 0.01987 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.825 (BCF = 6.681)

Log BAF Arnot-Gobas method (upper trophic) = 0.825 (BAF = 6.681)

log Kow used: 2.58 (estimated)

Volatilization from Water:

Henry LC: 5.73E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.424E+006 hours (5.933E+004 days)

Half-Life from Model Lake : 1.553E+007 hours (6.473E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.34 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.24 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 0.00989 5.85 1000

Water 16.8 360 1000

Soil 82.8 720 1000

Sediment 0.343 3.24e+003 0

Persistence Time: 768 hr

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