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: 010032-05-0

SMILES : O(C(OC)CCCCCC)C

CHEM : Heptane, 1,1-dimethoxy-

MOL FOR: C9 H20 O2

MOL WT : 160.26

------------------------------ 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) = 2.68

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

Boiling Pt (deg C): 174.69 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.09 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.69 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 225 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 352.3

log Kow used: 2.68 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1202.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.77E-004 atm-m3/mole (2.81E+001 Pa-m3/mole)

Group Method: 3.08E-004 atm-m3/mole (3.12E+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: 1.012E-003 atm-m3/mole (1.025E+002 Pa-m3/mole)

VP: 1.69 mm Hg (source: MPBPVP)

WS: 352 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (KowWin est)

Log Kaw used: -1.946 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.626

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0850

Biowin2 (Non-Linear Model) : 0.0136

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1260 (weeks )

Biowin4 (Primary Survey Model) : 3.8661 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4360

Biowin6 (MITI Non-Linear Model): 0.4479

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2708

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): 205 Pa (1.54 mm Hg)

Log Koa (Koawin est ): 4.626

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

Mackay model : 1.46E-008

Octanol/air (Koa) model: 1.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.28E-007

Mackay model : 1.17E-006

Octanol/air (Koa) model: 8.3E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.3610 E-12 cm3/molecule-sec

Half-Life = 0.616 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.393 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

8.48E-007 (Junge-Pankow, Mackay avg)

8.3E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 44.01 L/kg (MCI method)

Log Koc: 1.644 (MCI method)

Koc : 168.4 L/kg (Kow method)

Log Koc: 2.226 (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 = 1.434 (BCF = 27.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4722 days (HL = 0.3371 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.563 (BCF = 36.57)

Log BAF Arnot-Gobas method (upper trophic) = 1.563 (BAF = 36.57)

log Kow used: 2.68 (estimated)

Volatilization from Water:

Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.968 hours

Half-Life from Model Lake : 149.4 hours (6.226 days)

Removal In Wastewater Treatment:

Total removal: 14.69 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.35 percent

Total to Air: 11.24 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.95 14.8 1000

Water 32.8 360 1000

Soil 63.1 720 1000

Sediment 0.12 3.24e+003 0

Persistence Time: 262 hr

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