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:

SMILES : OCCCCC1=CCCC1

CHEM :

MOL FOR: C9 H16 O1

MOL WT : 140.23

------------------------------ 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) = 3.03

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

Boiling Pt (deg C): 232.95 (Adapted Stein & Brown method)

Melting Pt (deg C): 14.81 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00966 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.29 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 705.3

log Kow used: 3.03 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1341.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.19E-005 atm-m3/mole (1.21E+000 Pa-m3/mole)

Group Method: 2.08E-006 atm-m3/mole (2.11E-001 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: 2.527E-006 atm-m3/mole (2.561E-001 Pa-m3/mole)

VP: 0.00966 mm Hg (source: MPBPVP)

WS: 705 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.03 (KowWin est)

Log Kaw used: -3.313 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.343

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8395

Biowin2 (Non-Linear Model) : 0.8943

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0493 (weeks )

Biowin4 (Primary Survey Model) : 3.7749 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7191

Biowin6 (MITI Non-Linear Model): 0.8741

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6392

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): 1.21 Pa (0.00904 mm Hg)

Log Koa (Koawin est ): 6.343

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

Mackay model : 2.49E-006

Octanol/air (Koa) model: 5.41E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.99E-005

Mackay model : 0.000199

Octanol/air (Koa) model: 4.33E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 97.4106 E-12 cm3/molecule-sec

Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.318 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000144 (Junge-Pankow, Mackay avg)

4.33E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 71.26 L/kg (MCI method)

Log Koc: 1.853 (MCI method)

Koc : 154.8 L/kg (Kow method)

Log Koc: 2.190 (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 = 1.663 (BCF = 46.04 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5441 days (HL = 0.2857 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.756 (BCF = 57.06)

Log BAF Arnot-Gobas method (upper trophic) = 1.756 (BAF = 57.06)

log Kow used: 3.03 (estimated)

Volatilization from Water:

Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 334.5 hours (13.94 days)

Half-Life from Model Lake : 3749 hours (156.2 days)

Removal In Wastewater Treatment:

Total removal: 6.06 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 5.82 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0596 0.515 1000

Water 29.5 360 1000

Soil 70.3 720 1000

Sediment 0.14 3.24e+003 0

Persistence Time: 426 hr

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