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: 2177-70-0

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

CHEM : 2-Propenoic acid, 2-methyl-, phenyl ester

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 2.49

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

Boiling Pt (deg C): 227.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 0.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0872 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 11.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 498.1

log Kow used: 2.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 447.68 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Methacrylates

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

Bond Method : 5.36E-005 atm-m3/mole (5.43E+000 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.736E-005 atm-m3/mole (3.786E+000 Pa-m3/mole)

VP: 0.0872 mm Hg (source: MPBPVP)

WS: 498 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.49 (KowWin est)

Log Kaw used: -2.659 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.149

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9726

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0030 (weeks )

Biowin4 (Primary Survey Model) : 3.8476 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6272

Biowin6 (MITI Non-Linear Model): 0.7245

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5223

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): 10.9 Pa (0.082 mm Hg)

Log Koa (Koawin est ): 5.149

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

Mackay model : 2.74E-007

Octanol/air (Koa) model: 3.46E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.91E-006

Mackay model : 2.2E-005

Octanol/air (Koa) model: 2.77E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.1369 E-12 cm3/molecule-sec

Half-Life = 0.531 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.374 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

1.59E-005 (Junge-Pankow, Mackay avg)

2.77E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 187.7 L/kg (MCI method)

Log Koc: 2.273 (MCI method)

Koc : 172.5 L/kg (Kow method)

Log Koc: 2.237 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.473E-002 L/mol-sec

Kb Half-Life at pH 8: 230.984 days

Kb Half-Life at pH 7: 6.324 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.311 (BCF = 20.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2039 days (HL = 0.06253 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.129 (BCF = 13.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.129 (BAF = 13.46)

log Kow used: 2.49 (estimated)

Volatilization from Water:

Henry LC: 5.36E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 15.21 hours

Half-Life from Model Lake : 272.7 hours (11.36 days)

Removal In Wastewater Treatment:

Total removal: 5.76 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.91 percent

Total to Air: 2.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.01 8.35 1000

Water 24.7 360 1000

Soil 74 720 1000

Sediment 0.225 3.24e+003 0

Persistence Time: 421 hr

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