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: 4195-88-4

SMILES : O=C(CCOC)OCCCC

CHEM : Propanoic acid, 3-methoxy-, butyl ester

MOL FOR: C8 H16 O3

MOL WT : 160.21

------------------------------ 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) = 1.57

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

Boiling Pt (deg C): 191.62 (Adapted Stein & Brown method)

Melting Pt (deg C): -15.23 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.547 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 72.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 3103

log Kow used: 1.57 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 9800 mg/L ( deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9476.1 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.38E-006 atm-m3/mole (6.46E-001 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-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: 3.716E-005 atm-m3/mole (3.765E+000 Pa-m3/mole)

VP: 0.547 mm Hg (source: MPBPVP)

WS: 3.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.57 (KowWin est)

Log Kaw used: -3.584 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.154

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6065

Biowin2 (Non-Linear Model) : 0.9619

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2750 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1049 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8286

Biowin6 (MITI Non-Linear Model): 0.9188

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4038

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): 66.4 Pa (0.498 mm Hg)

Log Koa (Koawin est ): 5.154

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

Mackay model : 4.52E-008

Octanol/air (Koa) model: 3.5E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.63E-006

Mackay model : 3.61E-006

Octanol/air (Koa) model: 2.8E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.4181 E-12 cm3/molecule-sec

Half-Life = 0.797 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.566 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

2.62E-006 (Junge-Pankow, Mackay avg)

2.8E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 15.79 L/kg (MCI method)

Log Koc: 1.198 (MCI method)

Koc : 43.38 L/kg (Kow method)

Log Koc: 1.637 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.621E-002 L/mol-sec

Kb Half-Life at pH 8: 121.166 days

Kb Half-Life at pH 7: 3.317 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.704 (BCF = 5.061 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6033 days (HL = 0.02493 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.410 (BCF = 2.573)

Log BAF Arnot-Gobas method (upper trophic) = 0.410 (BAF = 2.573)

log Kow used: 1.57 (estimated)

Volatilization from Water:

Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1052 hours (43.85 days)

Half-Life from Model Lake : 1.159E+004 hours (482.8 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 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 2.55 19.1 1000

Water 34.4 208 1000

Soil 63 416 1000

Sediment 0.0797 1.87e+003 0

Persistence Time: 269 hr

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