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: 26549-25-7


CHEM : (3S)-heptan-3-ol

MOL FOR: C7 H16 O1

MOL WT : 116.21

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 2.24

Log Kow (Exper. database match) = 2.24

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 160.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -39.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.739 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 98.5 (Mean VP of Antoine & Grain methods)

BP (exp database): 66 @ 20 mm Hg deg C

VP (exp database): 7.40E-01 mm Hg (9.87E+001 Pa) at 22 deg C

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

Water Solubility at 25 deg C (mg/L): 4095

log Kow used: 2.24 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 4000 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3949.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.34E-005 atm-m3/mole (2.37E+000 Pa-m3/mole)

Group Method: 4.55E-005 atm-m3/mole (4.62E+000 Pa-m3/mole)

Exper Database: 2.83E-05 atm-m3/mole (2.87E+000 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: 2.759E-005 atm-m3/mole (2.796E+000 Pa-m3/mole)

VP: 0.739 mm Hg (source: MPBPVP)

WS: 4.1E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.24 (exp database)

Log Kaw used: -2.937 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.177

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9594

Biowin2 (Non-Linear Model) : 0.9869

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4007 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0786 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6754

Biowin6 (MITI Non-Linear Model): 0.8620

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4301

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): 98.7 Pa (0.74 mm Hg)

Log Koa (Koawin est ): 5.177

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

Mackay model : 3.04E-008

Octanol/air (Koa) model: 3.69E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.1E-006

Mackay model : 2.43E-006

Octanol/air (Koa) model: 2.95E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.8709 E-12 cm3/molecule-sec

Half-Life = 0.674 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.087 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.77E-006 (Junge-Pankow, Mackay avg)

2.95E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.49 L/kg (MCI method)

Log Koc: 1.267 (MCI method)

Koc : 56.58 L/kg (Kow method)

Log Koc: 1.753 (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 = 1.145 (BCF = 13.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7783 days (HL = 0.1666 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.148 (BCF = 14.06)

Log BAF Arnot-Gobas method (upper trophic) = 1.148 (BAF = 14.06)

log Kow used: 2.24 (expkow database)

Volatilization from Water:

Henry LC: 2.83E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 23.4 hours

Half-Life from Model Lake : 345.7 hours (14.4 days)

Removal In Wastewater Treatment:

Total removal: 4.03 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.41 percent

Total to Air: 1.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3 16.2 1000

Water 34.8 208 1000

Soil 62.1 416 1000

Sediment 0.0841 1.87e+003 0

Persistence Time: 242 hr

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