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: 036653-82-4

SMILES : OCCCCCCCCCCCCCCCC

CHEM : 1-Hexadecanol

MOL FOR: C16 H34 O1

MOL WT : 242.45

------------------------------ 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) = 6.73

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

Boiling Pt (deg C): 330.79 (Adapted Stein & Brown method)

Melting Pt (deg C): 68.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.93E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00119 (Modified Grain method)

MP (exp database): 49.3 deg C

BP (exp database): 334 deg C

VP (exp database): 6.00E-06 mm Hg (8.00E-004 Pa) at 25 deg C

Subcooled liquid VP: 1.04E-005 mm Hg (25 deg C, exp database VP )

: 0.00139 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.1495

log Kow used: 6.73 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 0.0411 mg/L (25 deg C)

Exper. Ref: ROBB,ID (1966)

Water Sol (Exper. database match) = 0.0412 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & HE,Y (2003)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.072197 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.99E-004 atm-m3/mole (3.03E+001 Pa-m3/mole)

Group Method: 6.14E-004 atm-m3/mole (6.23E+001 Pa-m3/mole)

Exper Database: 4.65E-05 atm-m3/mole (4.71E+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: 1.906E-005 atm-m3/mole (1.931E+000 Pa-m3/mole)

VP: 8.93E-006 mm Hg (source: MPBPVP)

WS: 0.149 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.73 (KowWin est)

Log Kaw used: -2.721 (exp database)

Log Koa (KOAWIN v1.10 estimate): 9.451

Log Koa (experimental database): 9.900

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8993

Biowin2 (Non-Linear Model) : 0.9260

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1217 (weeks )

Biowin4 (Primary Survey Model) : 3.8965 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8936

Biowin6 (MITI Non-Linear Model): 0.9522

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9614

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): 0.00139 Pa (1.04E-005 mm Hg)

Log Koa (Exp database): 9.900

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

Mackay model : 0.00216

Octanol/air (Koa) model: 0.00195

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0725

Mackay model : 0.148

Octanol/air (Koa) model: 0.135

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.8466 E-12 cm3/molecule-sec

Half-Life = 0.449 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.382 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.11 (Junge-Pankow, Mackay avg)

0.135 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4658 L/kg (MCI method)

Log Koc: 3.668 (MCI method)

Koc : 1.723E+004 L/kg (Kow method)

Log Koc: 4.236 (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 = 2.736 (BCF = 544.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.4914 days (HL = 3.1 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.771 (BCF = 590.5)

Log BAF Arnot-Gobas method (upper trophic) = 3.284 (BAF = 1923)

log Kow used: 6.73 (estimated)

Volatilization from Water:

Henry LC: 4.65E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 21.19 hours

Half-Life from Model Lake : 361.8 hours (15.07 days)

Removal In Wastewater Treatment:

Total removal: 93.68 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.90 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.03 10.8 1000

Water 22 360 1000

Soil 74.5 720 1000

Sediment 2.49 3.24e+003 0

Persistence Time: 470 hr

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