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: 4050-45-7

SMILES : CC=CCCC

CHEM : 2-Hexene (trans-)

MOL FOR: C6 H12

MOL WT : 84.16

------------------------------ 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) = 3.07

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

Boiling Pt (deg C): 79.21 (Adapted Stein & Brown method)

Melting Pt (deg C): -94.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 173 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.31E+004 (Mean VP of Antoine & Grain methods)

MP (exp database): -98 deg C

BP (exp database): 65 deg C

VP (exp database): 1.73E+02 mm Hg (2.31E+004 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 88.53

log Kow used: 3.07 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 50 mg/L (20 deg C)

Exper. Ref: BAEHR,AL (1987)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.183 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.23E-001 atm-m3/mole (4.29E+004 Pa-m3/mole)

Group Method: 3.70E-001 atm-m3/mole (3.75E+004 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: 2.164E-001 atm-m3/mole (2.193E+004 Pa-m3/mole)

VP: 173 mm Hg (source: MPBPVP)

WS: 88.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.07 (KowWin est)

Log Kaw used: 1.238 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 1.832

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8159

Biowin2 (Non-Linear Model) : 0.9748

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )

Biowin4 (Primary Survey Model) : 3.9954 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5738

Biowin6 (MITI Non-Linear Model): 0.7409

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2641

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

LOG BioHC Half-Life (days) : 0.4155

BioHC Half-Life (days) : 2.6033

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

Vapor pressure (liquid/subcooled): 2.31E+004 Pa (173 mm Hg)

Log Koa (Koawin est ): 1.832

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

Mackay model : 1.3E-010

Octanol/air (Koa) model: 1.67E-011

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.7E-009

Mackay model : 1.04E-008

Octanol/air (Koa) model: 1.33E-009

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.0009 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 66.6009 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.175 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

7.55E-009 (Junge-Pankow, Mackay avg)

1.33E-009 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 131.5 L/kg (MCI method)

Log Koc: 2.119 (MCI method)

Koc : 461.4 L/kg (Kow method)

Log Koc: 2.664 (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 = 1.695 (BCF = 49.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0380 days (HL = 0.9162 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.975 (BCF = 94.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.975 (BAF = 94.34)

log Kow used: 3.07 (estimated)

Volatilization from Water:

Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 0.9374 hours (56.24 min)

Half-Life from Model Lake : 87.15 hours (3.631 days)

Removal In Wastewater Treatment (recommended maximum 95%):

Total removal: 99.40 percent

Total biodegradation: 0.03 percent

Total sludge adsorption: 2.91 percent

Total to Air: 96.46 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.04 1.42 1000

Water 93.8 208 1000

Soil 2.55 416 1000

Sediment 0.558 1.87e+003 0

Persistence Time: 52 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy