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: 058461-27-1

SMILES : OCC(C(=C)C)CC=C(C)C

CHEM : 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.48

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

Boiling Pt (deg C): 221.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0195 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.61 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 253.2

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 793.66 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.99E-005 atm-m3/mole (5.06E+000 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: 1.563E-005 atm-m3/mole (1.584E+000 Pa-m3/mole)

VP: 0.0195 mm Hg (source: MPBPVP)

WS: 253 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.48 (KowWin est)

Log Kaw used: -2.690 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.170

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8328

Biowin2 (Non-Linear Model) : 0.8739

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0183 (weeks )

Biowin4 (Primary Survey Model) : 3.7546 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4823

Biowin6 (MITI Non-Linear Model): 0.4949

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3957

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): 2.4 Pa (0.018 mm Hg)

Log Koa (Koawin est ): 6.170

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

Mackay model : 1.25E-006

Octanol/air (Koa) model: 3.63E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.51E-005

Mackay model : 0.0001

Octanol/air (Koa) model: 2.9E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 146.9527 E-12 cm3/molecule-sec

Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.873 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):

7.26E-005 (Junge-Pankow, Mackay avg)

2.9E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.58 L/kg (MCI method)

Log Koc: 1.927 (MCI method)

Koc : 274.5 L/kg (Kow method)

Log Koc: 2.439 (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 = 1.960 (BCF = 91.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0371 days (HL = 0.918 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.239 (BCF = 173.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.239 (BAF = 173.5)

log Kow used: 3.48 (estimated)

Volatilization from Water:

Henry LC: 4.99E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 15.84 hours

Half-Life from Model Lake : 276.9 hours (11.54 days)

Removal In Wastewater Treatment:

Total removal: 14.73 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.25 percent

Total to Air: 2.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0687 0.459 1000

Water 27.7 360 1000

Soil 72.1 720 1000

Sediment 0.145 3.24e+003 0

Persistence Time: 392 hr

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