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: 062439-41-2

SMILES : O=CC(CCCC(OC)(C)C)C

CHEM : Heptanal, 6-methoxy-2,6-dimethyl-

MOL FOR: C10 H20 O2

MOL WT : 172.27

------------------------------ 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) = 2.32

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

Boiling Pt (deg C): 205.16 (Adapted Stein & Brown method)

Melting Pt (deg C): -6.46 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.279 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 37.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 624.2

log Kow used: 2.32 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7316.4 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 5.77E-006 atm-m3/mole (5.85E-001 Pa-m3/mole)

Group Method: 1.77E-006 atm-m3/mole (1.80E-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: 1.013E-004 atm-m3/mole (1.027E+001 Pa-m3/mole)

VP: 0.279 mm Hg (source: MPBPVP)

WS: 624 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.32 (KowWin est)

Log Kaw used: -3.627 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.947

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4189

Biowin2 (Non-Linear Model) : 0.9302

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6200 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6327 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7793

Biowin6 (MITI Non-Linear Model): 0.8646

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0390

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): 34.1 Pa (0.256 mm Hg)

Log Koa (Koawin est ): 5.947

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

Mackay model : 8.79E-008

Octanol/air (Koa) model: 2.17E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.17E-006

Mackay model : 7.03E-006

Octanol/air (Koa) model: 1.74E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.7759 E-12 cm3/molecule-sec

Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.691 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.1E-006 (Junge-Pankow, Mackay avg)

1.74E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 77.35 L/kg (Kow method)

Log Koc: 1.888 (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 = 1.199 (BCF = 15.81 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4787 days (HL = 0.3321 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.281 (BCF = 19.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.281 (BAF = 19.08)

log Kow used: 2.32 (estimated)

Volatilization from Water:

Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 435.5 hours (18.15 days)

Half-Life from Model Lake : 4861 hours (202.5 days)

Removal In Wastewater Treatment:

Total removal: 2.77 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.57 percent

Total to Air: 0.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.553 7.38 1000

Water 43.7 900 1000

Soil 55.6 1.8e+003 1000

Sediment 0.104 8.1e+003 0

Persistence Time: 640 hr

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