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: 000087-22-9

SMILES : O=C(OCCc(cccc1)c1)c(c(O)ccc2)c2

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

MOL FOR: C15 H14 O3

MOL WT : 242.28

------------------------------ 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) = 4.80

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

Boiling Pt (deg C): 366.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 123.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.39E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000185 (Modified Grain method)

Subcooled liquid VP: 1.32E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00176 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7.856

log Kow used: 4.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.2185 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 4.87E-007 atm-m3/mole (4.94E-002 Pa-m3/mole)

Group Method: 6.29E-011 atm-m3/mole (6.37E-006 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: 5.640E-008 atm-m3/mole (5.715E-003 Pa-m3/mole)

VP: 1.39E-006 mm Hg (source: MPBPVP)

WS: 7.86 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.80 (KowWin est)

Log Kaw used: -4.701 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.501

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1050

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8075 (weeks )

Biowin4 (Primary Survey Model) : 3.7032 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4670

Biowin6 (MITI Non-Linear Model): 0.4631

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3522

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.00176 Pa (1.32E-005 mm Hg)

Log Koa (Koawin est ): 9.501

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

Mackay model : 0.0017

Octanol/air (Koa) model: 0.000778

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.058

Mackay model : 0.12

Octanol/air (Koa) model: 0.0586

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 18.7456 E-12 cm3/molecule-sec

Half-Life = 0.571 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.847 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.089 (Junge-Pankow, Mackay avg)

0.0586 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 6005 L/kg (MCI method)

Log Koc: 3.778 (MCI method)

Koc : 4802 L/kg (Kow method)

Log Koc: 3.681 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.656E-002 L/mol-sec

Kb Half-Life at pH 8: 172.299 days

Kb Half-Life at pH 7: 4.717 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.836 (BCF = 685 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1111 days (HL = 0.07743 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.523 (BCF = 33.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.523 (BAF = 33.35)

log Kow used: 4.80 (estimated)

Volatilization from Water:

Henry LC: 4.87E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1873 hours (78.04 days)

Half-Life from Model Lake : 2.056E+004 hours (856.8 days)

Removal In Wastewater Treatment:

Total removal: 70.37 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 69.74 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.947 13.7 1000

Water 22.1 360 1000

Soil 73 720 1000

Sediment 4.02 3.24e+003 0

Persistence Time: 518 hr

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