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: 000133-18-6

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

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

MOL FOR: C15 H15 N1 O2

MOL WT : 241.29

------------------------------ 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) = 4.46

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

Boiling Pt (deg C): 374.21 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000427 (Modified Grain method)

Subcooled liquid VP: 3.49E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00465 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.073

log Kow used: 4.46 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.7187 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

Esters

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

Bond Method : 1.31E-009 atm-m3/mole (1.33E-004 Pa-m3/mole)

Group Method: 2.08E-010 atm-m3/mole (2.11E-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: 2.494E-007 atm-m3/mole (2.527E-002 Pa-m3/mole)

VP: 3.2E-006 mm Hg (source: MPBPVP)

WS: 4.07 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.46 (KowWin est)

Log Kaw used: -7.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.731

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7559

Biowin2 (Non-Linear Model) : 0.9842

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6184 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5566 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2480

Biowin6 (MITI Non-Linear Model): 0.1377

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0064

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): 0.00465 Pa (3.49E-005 mm Hg)

Log Koa (Koawin est ): 11.731

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

Mackay model : 0.000645

Octanol/air (Koa) model: 0.132

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0228

Mackay model : 0.049

Octanol/air (Koa) model: 0.914

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 42.6305 E-12 cm3/molecule-sec

Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.011 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0359 (Junge-Pankow, Mackay avg)

0.914 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2252 L/kg (MCI method)

Log Koc: 3.353 (MCI method)

Koc : 2018 L/kg (Kow method)

Log Koc: 3.305 (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 = 2.612 (BCF = 409.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0289 days (HL = 0.09355 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.602 (BCF = 40)

Log BAF Arnot-Gobas method (upper trophic) = 1.602 (BAF = 40)

log Kow used: 4.46 (estimated)

Volatilization from Water:

Henry LC: 2.08E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.372E+006 hours (1.822E+005 days)

Half-Life from Model Lake : 4.77E+007 hours (1.987E+006 days)

Removal In Wastewater Treatment:

Total removal: 53.91 percent

Total biodegradation: 0.51 percent

Total sludge adsorption: 53.40 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 0.00155 6.02 1000

Water 11.3 900 1000

Soil 87.2 1.8e+003 1000

Sediment 1.44 8.1e+003 0

Persistence Time: 1.85e+003 hr

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