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 Num: 000094-13-3

SMILES : O=C(OCCC)c(ccc(O)c1)c1

CHEM : Benzoic acid, 4-hydroxy-, propyl ester

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 2.98

Log Kow (Exper. database match) = 3.04

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

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

Boiling Pt (deg C): 285.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 71.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000307 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0409 (Modified Grain method)

MP (exp database): 97 deg C

Subcooled liquid VP: 0.00153 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 529.3

log Kow used: 3.04 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 500 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 424.53 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

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

Bond Method : 6.37E-009 atm-m3/mole (6.45E-004 Pa-m3/mole)

Group Method: 4.25E-009 atm-m3/mole (4.31E-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: 1.375E-007 atm-m3/mole (1.394E-002 Pa-m3/mole)

VP: 0.000307 mm Hg (source: MPBPVP)

WS: 529 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.04 (exp database)

Log Kaw used: -6.584 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.624

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9517

Biowin2 (Non-Linear Model) : 0.9957

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9975 (weeks )

Biowin4 (Primary Survey Model) : 3.8564 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7161

Biowin6 (MITI Non-Linear Model): 0.8344

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6793

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): 0.204 Pa (0.00153 mm Hg)

Log Koa (Koawin est ): 9.624

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

Mackay model : 1.47E-005

Octanol/air (Koa) model: 0.00103

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000531

Mackay model : 0.00118

Octanol/air (Koa) model: 0.0763

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.0678 E-12 cm3/molecule-sec

Half-Life = 0.760 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.124 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000853 (Junge-Pankow, Mackay avg)

0.0763 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 286.6 L/kg (MCI method)

Log Koc: 2.457 (MCI method)

Koc : 510.3 L/kg (Kow method)

Log Koc: 2.708 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 5.102E-003 L/mol-sec

Kb Half-Life at pH 8: 4.305 years

Kb Half-Life at pH 7: 43.052 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.673 (BCF = 47.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3669 days (HL = 0.04297 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.194 (BCF = 15.62)

Log BAF Arnot-Gobas method (upper trophic) = 1.194 (BAF = 15.62)

log Kow used: 3.04 (expkow database)

Volatilization from Water:

Henry LC: 4.25E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.849E+005 hours (7706 days)

Half-Life from Model Lake : 2.018E+006 hours (8.407E+004 days)

Removal In Wastewater Treatment:

Total removal: 6.04 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.92 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 0.0714 18.2 1000

Water 17.7 360 1000

Soil 82.1 720 1000

Sediment 0.222 3.24e+003 0

Persistence Time: 746 hr

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