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: 106-91-2

SMILES : O=C(OCC(O1)C1)C(=C)C

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

MOL FOR: C7 H10 O3

MOL WT : 142.16

------------------------------ 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) = 0.81

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

Boiling Pt (deg C): 172.01 (Adapted Stein & Brown method)

Melting Pt (deg C): -23.31 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.622 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 82.9 (Mean VP of Antoine & Grain methods)

BP (exp database): 189 deg C

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

Water Solubility at 25 deg C (mg/L): 1.652e+004

log Kow used: 0.81 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 49113 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Epoxides, mono

Methacrylates

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

Bond Method : 3.14E-007 atm-m3/mole (3.18E-002 Pa-m3/mole)

Group Method: 1.14E-007 atm-m3/mole (1.16E-002 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: 7.043E-006 atm-m3/mole (7.136E-001 Pa-m3/mole)

VP: 0.622 mm Hg (source: MPBPVP)

WS: 1.65E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.81 (KowWin est)

Log Kaw used: -4.892 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.702

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5067

Biowin2 (Non-Linear Model) : 0.8376

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0166 (weeks )

Biowin4 (Primary Survey Model) : 3.8619 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7288

Biowin6 (MITI Non-Linear Model): 0.7980

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4695

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): 75.5 Pa (0.566 mm Hg)

Log Koa (Koawin est ): 5.702

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

Mackay model : 3.98E-008

Octanol/air (Koa) model: 1.24E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.44E-006

Mackay model : 3.18E-006

Octanol/air (Koa) model: 9.89E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 20.4623 E-12 cm3/molecule-sec

Half-Life = 0.523 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 6.273 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):

2.31E-006 (Junge-Pankow, Mackay avg)

9.89E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 16.48 L/kg (Kow method)

Log Koc: 1.217 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 7.000E-003 L/mol-sec

Kb Half-Life at pH 8: 3.138 years

Kb Half-Life at pH 7: 31.376 years

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

Total Ka (acid-catalyzed) at 25 deg C : 2.214E-004 L/mol-sec

Ka Half-Life at pH 7: 992.160 years

(Total Ka applies to epoxide(s) only)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.8591 days (HL = 0.01383 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.054 (BCF = 1.132)

Log BAF Arnot-Gobas method (upper trophic) = 0.054 (BAF = 1.132)

log Kow used: 0.81 (estimated)

Volatilization from Water:

Henry LC: 3.14E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2224 hours (92.68 days)

Half-Life from Model Lake : 2.437E+004 hours (1015 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.869 8.26 1000

Water 38.7 360 1000

Soil 60.3 720 1000

Sediment 0.0872 3.24e+003 0

Persistence Time: 395 hr

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