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: 025905-14-0

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

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

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 4.48

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

Boiling Pt (deg C): 231.23 (Adapted Stein & Brown method)

Melting Pt (deg C): -17.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0733 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 9.77 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 6.816

log Kow used: 4.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.451 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.05E-003 atm-m3/mole (2.08E+002 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: 2.778E-003 atm-m3/mole (2.814E+002 Pa-m3/mole)

VP: 0.0733 mm Hg (source: MPBPVP)

WS: 6.82 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.48 (KowWin est)

Log Kaw used: -1.077 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.557

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8283

Biowin2 (Non-Linear Model) : 0.9866

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9056 (weeks )

Biowin4 (Primary Survey Model) : 3.7935 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5403

Biowin6 (MITI Non-Linear Model): 0.5567

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3552

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): 9.24 Pa (0.0693 mm Hg)

Log Koa (Koawin est ): 5.557

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

Mackay model : 3.25E-007

Octanol/air (Koa) model: 8.85E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.17E-005

Mackay model : 2.6E-005

Octanol/air (Koa) model: 7.08E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 144.6721 E-12 cm3/molecule-sec

Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.887 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):

1.89E-005 (Junge-Pankow, Mackay avg)

7.08E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 451.9 L/kg (MCI method)

Log Koc: 2.655 (MCI method)

Koc : 2175 L/kg (Kow method)

Log Koc: 3.338 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 6.587E-002 L/mol-sec

Kb Half-Life at pH 8: 121.782 days

Kb Half-Life at pH 7: 3.334 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.623 (BCF = 420 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2898 days (HL = 0.5131 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.308 (BCF = 203.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.308 (BAF = 203.4)

log Kow used: 4.48 (estimated)

Volatilization from Water:

Henry LC: 0.00205 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.83 hours

Half-Life from Model Lake : 137.4 hours (5.727 days)

Removal In Wastewater Treatment:

Total removal: 69.98 percent

Total biodegradation: 0.38 percent

Total sludge adsorption: 47.10 percent

Total to Air: 22.51 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.159 0.461 1000

Water 25.3 360 1000

Soil 74.1 720 1000

Sediment 0.457 3.24e+003 0

Persistence Time: 259 hr

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