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: 14543-49-8

SMILES : O(CC=CCCCC=C)C

CHEM :

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 3.15

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

Boiling Pt (deg C): 170.40 (Adapted Stein & Brown method)

Melting Pt (deg C): -40.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.05 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 274 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 169.5

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 425.22 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 4.11E-003 atm-m3/mole (4.16E+002 Pa-m3/mole)

Group Method: 1.02E-003 atm-m3/mole (1.03E+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: 2.232E-003 atm-m3/mole (2.261E+002 Pa-m3/mole)

VP: 2.05 mm Hg (source: MPBPVP)

WS: 170 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -0.775 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.925

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3334

Biowin2 (Non-Linear Model) : 0.0823

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8806 (weeks )

Biowin4 (Primary Survey Model) : 3.6357 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5255

Biowin6 (MITI Non-Linear Model): 0.5623

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2356

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): 251 Pa (1.88 mm Hg)

Log Koa (Koawin est ): 3.925

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

Mackay model : 1.2E-008

Octanol/air (Koa) model: 2.07E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.32E-007

Mackay model : 9.57E-007

Octanol/air (Koa) model: 1.65E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 92.9377 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 100.5377 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.381 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.277 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

6.95E-007 (Junge-Pankow, Mackay avg)

1.65E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 195 L/kg (MCI method)

Log Koc: 2.290 (MCI method)

Koc : 377.5 L/kg (Kow method)

Log Koc: 2.577 (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 = 1.748 (BCF = 55.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1147 days (HL = 0.768 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.010 (BCF = 102.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.010 (BAF = 102.3)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 0.00102 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.888 hours

Half-Life from Model Lake : 119.9 hours (4.995 days)

Removal In Wastewater Treatment:

Total removal: 34.20 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 5.97 percent

Total to Air: 28.13 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.403 1.14 1000

Water 27.7 360 1000

Soil 71.7 720 1000

Sediment 0.259 3.24e+003 0

Persistence Time: 251 hr

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