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: 000103-45-7

SMILES : O=C(OCCc(cccc1)c1)C

CHEM : Acetic acid, 2-phenylethyl ester

MOL FOR: C10 H12 O2

MOL WT : 164.21

------------------------------ 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) = 2.57

Log Kow (Exper. database match) = 2.30

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

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

Boiling Pt (deg C): 234.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 10.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0683 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.1 (Mean VP of Antoine & Grain methods)

MP (exp database): -31.1 deg C

BP (exp database): 232.6 deg C

VP (exp database): 3.14E-02 mm Hg (4.19E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 710.8

log Kow used: 2.30 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 266.55 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 Pa-m3/mole)

Group Method: 3.30E-006 atm-m3/mole (3.34E-001 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: 2.076E-005 atm-m3/mole (2.104E+000 Pa-m3/mole)

VP: 0.0683 mm Hg (source: MPBPVP)

WS: 711 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.30 (exp database)

Log Kaw used: -3.114 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.414

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0263

Biowin2 (Non-Linear Model) : 0.9992

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9237 (weeks )

Biowin4 (Primary Survey Model) : 3.7761 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6026

Biowin6 (MITI Non-Linear Model): 0.7607

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5736

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): 4.19 Pa (0.0314 mm Hg)

Log Koa (Koawin est ): 5.414

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

Mackay model : 7.17E-007

Octanol/air (Koa) model: 6.37E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.59E-005

Mackay model : 5.73E-005

Octanol/air (Koa) model: 5.09E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.8742 E-12 cm3/molecule-sec

Half-Life = 1.358 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.300 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.16E-005 (Junge-Pankow, Mackay avg)

5.09E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 208.9 L/kg (MCI method)

Log Koc: 2.320 (MCI method)

Koc : 135.4 L/kg (Kow method)

Log Koc: 2.132 (Kow method)

Experimental Log Koc: 1.89 (database)

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

Total Kb for pH > 8 at 25 deg C : 1.490E-001 L/mol-sec

Kb Half-Life at pH 8: 53.837 days

Kb Half-Life at pH 7: 1.474 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.185 (BCF = 15.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6000 days (HL = 0.02512 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.796 (BCF = 6.255)

Log BAF Arnot-Gobas method (upper trophic) = 0.796 (BAF = 6.255)

log Kow used: 2.30 (expkow database)

Volatilization from Water:

Henry LC: 3.3E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 228.7 hours (9.528 days)

Half-Life from Model Lake : 2602 hours (108.4 days)

Removal In Wastewater Treatment:

Total removal: 2.82 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.54 percent

Total to Air: 0.19 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.25 32.6 1000

Water 25.8 360 1000

Soil 71.7 720 1000

Sediment 0.254 3.24e+003 0

Persistence Time: 466 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy