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: 62006-39-7

SMILES : CCCCC1C2=C(C=CCC2)C(=O)O1

CHEM : 3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.12

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

Boiling Pt (deg C): 320.24 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000277 (Modified Grain method)

VP (Pa, 25 deg C) : 0.037 (Modified Grain method)

Subcooled liquid VP: 0.000662 mm Hg (25 deg C, Mod-Grain method)

: 0.0883 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 103.8

log Kow used: 3.12 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33.723 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

Vinyl/Allyl Esters

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

Bond Method : 2.04E-004 atm-m3/mole (2.07E+001 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: 6.751E-007 atm-m3/mole (6.840E-002 Pa-m3/mole)

VP: 0.000277 mm Hg (source: MPBPVP)

WS: 104 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.12 (KowWin est)

Log Kaw used: -2.079 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.199

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9386

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2129 (weeks )

Biowin4 (Primary Survey Model) : 4.0684 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6968

Biowin6 (MITI Non-Linear Model): 0.7558

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3410

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): 0.0883 Pa (0.000662 mm Hg)

Log Koa (Koawin est ): 5.199

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

Mackay model : 3.4E-005

Octanol/air (Koa) model: 3.88E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00123

Mackay model : 0.00271

Octanol/air (Koa) model: 3.11E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 99.8833 E-12 cm3/molecule-sec

Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.285 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec

Half-Life = 0.005 Days (at 7E11 mol/cm3)

Half-Life = 7.419 Min

Fraction sorbed to airborne particulates (phi):

0.00197 (Junge-Pankow, Mackay avg)

3.11E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 384.8 L/kg (Kow method)

Log Koc: 2.585 (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 v3.00):

Log BCF from regression-based method = 1.725 (BCF = 53.11 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4296 days (HL = 0.3718 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.862 (BCF = 72.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.862 (BAF = 72.85)

log Kow used: 3.12 (estimated)

Volatilization from Water:

Henry LC: 0.000204 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.394 hours

Half-Life from Model Lake : 175.1 hours (7.296 days)

Removal In Wastewater Treatment:

Total removal: 14.99 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 6.39 percent

Total to Air: 8.48 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0184 0.118 1000

Water 20.3 360 1000

Soil 79.2 720 1000

Sediment 0.544 3.24e+003 0

Persistence Time: 410 hr

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