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 : O=C1CC(C)(C)OCCC1C

CHEM :

MOL FOR: C9 H16 O2

MOL WT : 156.23

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.16

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

Boiling Pt (deg C): 221.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.17 (Modified Grain method)

VP (Pa, 25 deg C) : 22.6 (Modified Grain method)

Subcooled liquid VP: 0.173 mm Hg (25 deg C, Mod-Grain method)

: 23.1 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 7303

log Kow used: 1.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 51528 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 1.05E-006 atm-m3/mole (1.07E-001 Pa-m3/mole)

Group Method: 6.43E-008 atm-m3/mole (6.52E-003 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: 4.785E-006 atm-m3/mole (4.849E-001 Pa-m3/mole)

VP: 0.17 mm Hg (source: MPBPVP)

WS: 7.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.16 (KowWin est)

Log Kaw used: -4.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.527

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1487

Biowin2 (Non-Linear Model) : 0.0080

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6107 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4369 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5071

Biowin6 (MITI Non-Linear Model): 0.4450

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.7066

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): 23.1 Pa (0.173 mm Hg)

Log Koa (Koawin est ): 5.527

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

Mackay model : 1.3E-007

Octanol/air (Koa) model: 8.26E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.7E-006

Mackay model : 1.04E-005

Octanol/air (Koa) model: 6.61E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.4807 E-12 cm3/molecule-sec

Half-Life = 0.420 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.037 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.55E-006 (Junge-Pankow, Mackay avg)

6.61E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.28 L/kg (MCI method)

Log Koc: 1.212 (MCI method)

Koc : 46.96 L/kg (Kow method)

Log Koc: 1.672 (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 = 0.431 (BCF = 2.698 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0468 days (HL = 0.08978 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.314 (BCF = 2.06)

Log BAF Arnot-Gobas method (upper trophic) = 0.314 (BAF = 2.06)

log Kow used: 1.16 (estimated)

Volatilization from Water:

Henry LC: 6.43E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.138E+004 hours (474.3 days)

Half-Life from Model Lake : 1.243E+005 hours (5178 days)

Removal In Wastewater Treatment:

Total removal: 1.91 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.81 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.342 10.1 1000

Water 35.5 900 1000

Soil 64.1 1.8e+003 1000

Sediment 0.0952 8.1e+003 0

Persistence Time: 874 hr

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