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: 85006-04-8

SMILES : CC(CCC=C)C=C(C)C

CHEM :

MOL FOR: C10 H18

MOL WT : 138.26

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 4.88

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

Boiling Pt (deg C): 150.63 (Adapted Stein & Brown method)

Melting Pt (deg C): -66.11 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.99 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 666 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.669

log Kow used: 4.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 17.817 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 7.30E-001 atm-m3/mole (7.39E+004 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: 5.439E-001 atm-m3/mole (5.511E+004 Pa-m3/mole)

VP: 4.99 mm Hg (source: MPBPVP)

WS: 1.67 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.88 (KowWin est)

Log Kaw used: 1.475 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 3.405

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6817

Biowin2 (Non-Linear Model) : 0.7399

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8936 (weeks )

Biowin4 (Primary Survey Model) : 3.6483 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3750

Biowin6 (MITI Non-Linear Model): 0.3696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1894

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.5964

BioHC Half-Life (days) : 3.9478

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 612 Pa (4.59 mm Hg)

Log Koa (Koawin est ): 3.405

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

Mackay model : 4.9E-009

Octanol/air (Koa) model: 6.24E-010

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.77E-007

Mackay model : 3.92E-007

Octanol/air (Koa) model: 4.99E-008

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 118.5873 E-12 cm3/molecule-sec

Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.082 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec

Half-Life = 0.026 Days (at 7E11 mol/cm3)

Half-Life = 37.336 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.85E-007 (Junge-Pankow, Mackay avg)

4.99E-008 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1074 L/kg (MCI method)

Log Koc: 3.031 (MCI method)

Koc : 1.718E+004 L/kg (Kow method)

Log Koc: 4.235 (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 = 2.889 (BCF = 774.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5972 days (HL = 3.956 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.121 (BCF = 1323)

Log BAF Arnot-Gobas method (upper trophic) = 3.145 (BAF = 1398)

log Kow used: 4.88 (estimated)

Volatilization from Water:

Henry LC: 0.73 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.201 hours

Half-Life from Model Lake : 111.7 hours (4.654 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.76 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 45.23 percent

Total to Air: 54.38 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.832 0.483 1000

Water 90.5 360 1000

Soil 5.23 720 1000

Sediment 3.39 3.24e+003 0

Persistence Time: 67.9 hr

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