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: 7747-35-5

SMILES : O(CC(N1CO2)(CC)C2)C1

CHEM : 1H,3H,5H-Oxazolo 3,4-c oxazole, 7a-ethyldihydro-

MOL FOR: C7 H13 N1 O2

MOL WT : 143.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 0.40

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

Boiling Pt (deg C): 185.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 15.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 98.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3.746e+005

log Kow used: 0.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

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

Bond Method : 6.83E-007 atm-m3/mole (6.92E-002 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: 3.717E-007 atm-m3/mole (3.766E-002 Pa-m3/mole)

VP: 0.739 mm Hg (source: MPBPVP)

WS: 3.75E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.40 (KowWin est)

Log Kaw used: -4.554 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.954

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.4045

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3985 (weeks-months)

Biowin4 (Primary Survey Model) : 3.1802 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4006

Biowin6 (MITI Non-Linear Model): 0.2957

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.6211

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): 89.6 Pa (0.672 mm Hg)

Log Koa (Koawin est ): 4.954

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

Mackay model : 3.35E-008

Octanol/air (Koa) model: 2.21E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.21E-006

Mackay model : 2.68E-006

Octanol/air (Koa) model: 1.77E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 84.1079 E-12 cm3/molecule-sec

Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.526 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.94E-006 (Junge-Pankow, Mackay avg)

1.77E-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 : 7.939 L/kg (Kow method)

Log Koc: 0.900 (Kow method)

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

Rate constants can NOT be estimated for this structure!

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) = -1.6064 days (HL = 0.02475 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.011 (BCF = 1.026)

Log BAF Arnot-Gobas method (upper trophic) = 0.011 (BAF = 1.026)

log Kow used: 0.40 (estimated)

Volatilization from Water:

Henry LC: 6.83E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1027 hours (42.79 days)

Half-Life from Model Lake : 1.13E+004 hours (471 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 percent

Total to Air: 0.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.236 3.05 1000

Water 43.7 900 1000

Soil 55.9 1.8e+003 1000

Sediment 0.104 8.1e+003 0

Persistence Time: 645 hr

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