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 Num: 000539-52-6

SMILES : o(cc1)cc1CCC=C(C)C

CHEM : FURAN, 3-(4-METHYL-3-PENTENYL)-

MOL FOR: C10 H14 O1

MOL WT : 150.22

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

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.21

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

Boiling Pt (deg C): 196.79 (Adapted Stein & Brown method)

Melting Pt (deg C): -16.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.738 (Mean VP of Antoine & Grain methods)

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

BP (exp database): 185.5 deg C

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

Water Solubility at 25 deg C (mg/L): 19.35

log Kow used: 4.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 63.008 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.54E-002 atm-m3/mole (2.57E+003 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: 7.539E-003 atm-m3/mole (7.638E+002 Pa-m3/mole)

VP: 0.738 mm Hg (source: MPBPVP)

WS: 19.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.21 (KowWin est)

Log Kaw used: 0.016 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.194

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7307

Biowin2 (Non-Linear Model) : 0.8104

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7923 (weeks )

Biowin4 (Primary Survey Model) : 3.5625 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2906

Biowin6 (MITI Non-Linear Model): 0.2538

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2213

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 ): 4.194

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

Mackay model : 3.35E-008

Octanol/air (Koa) model: 3.84E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.21E-006

Mackay model : 2.68E-006

Octanol/air (Koa) model: 3.07E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 190.1060 E-12 cm3/molecule-sec

Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.675 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

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

3.07E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2271 L/kg (MCI method)

Log Koc: 3.356 (MCI method)

Koc : 4503 L/kg (Kow method)

Log Koc: 3.653 (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 = 2.443 (BCF = 277.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2675 days (HL = 1.851 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.725 (BCF = 530.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.726 (BAF = 532.1)

log Kow used: 4.21 (estimated)

Volatilization from Water:

Henry LC: 0.0254 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.279 hours

Half-Life from Model Lake : 116.7 hours (4.863 days)

Removal In Wastewater Treatment:

Total removal: 92.71 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 25.55 percent

Total to Air: 67.04 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.239 0.434 1000

Water 33.6 360 1000

Soil 63.7 720 1000

Sediment 2.47 3.24e+003 0

Persistence Time: 184 hr

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