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: 688-99-3

SMILES : CCC(CC=C)O

CHEM : hex-5-en-3-ol

MOL FOR: C6 H12 O1

MOL WT : 100.16

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

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 v1.67 estimate) = 1.61

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

Boiling Pt (deg C): 136.94 (Adapted Stein & Brown method)

Melting Pt (deg C): -52.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.79 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 372 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1.584e+004

log Kow used: 1.61 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 12130 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.31E-005 atm-m3/mole (1.33E+000 Pa-m3/mole)

Group Method: 1.02E-005 atm-m3/mole (1.03E+000 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: 2.321E-005 atm-m3/mole (2.352E+000 Pa-m3/mole)

VP: 2.79 mm Hg (source: MPBPVP)

WS: 1.58E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.61 (KowWin est)

Log Kaw used: -3.271 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.881

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8586

Biowin2 (Non-Linear Model) : 0.9373

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1378 (weeks )

Biowin4 (Primary Survey Model) : 3.8327 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6424

Biowin6 (MITI Non-Linear Model): 0.8179

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5548

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): 337 Pa (2.53 mm Hg)

Log Koa (Koawin est ): 4.881

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

Mackay model : 8.89E-009

Octanol/air (Koa) model: 1.87E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.21E-007

Mackay model : 7.11E-007

Octanol/air (Koa) model: 1.49E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.1775 E-12 cm3/molecule-sec

Half-Life = 0.273 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.276 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

5.16E-007 (Junge-Pankow, Mackay avg)

1.49E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10.15 L/kg (MCI method)

Log Koc: 1.006 (MCI method)

Koc : 25.36 L/kg (Kow method)

Log Koc: 1.404 (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 = 0.731 (BCF = 5.388 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9608 days (HL = 0.1094 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.625 (BCF = 4.214)

Log BAF Arnot-Gobas method (upper trophic) = 0.625 (BAF = 4.214)

log Kow used: 1.61 (estimated)

Volatilization from Water:

Henry LC: 1.31E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 45.75 hours (1.906 days)

Half-Life from Model Lake : 583 hours (24.29 days)

Removal In Wastewater Treatment:

Total removal: 2.72 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.90 percent

Total to Air: 0.73 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.758 5.1 1000

Water 40.1 360 1000

Soil 59 720 1000

Sediment 0.0906 3.24e+003 0

Persistence Time: 351 hr

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