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: 2197-63-9

SMILES : O=P(OCCCCCCCCCCCCCCCC)(OCCCCCCCCCCCCCCCC)O

CHEM : 1-Hexadecanol, hydrogen phosphate

MOL FOR: C32 H67 O4 P1

MOL WT : 546.86

------------------------------ 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) = 14.08

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

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.61E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 3.48E-008 (Modified Grain method)

MP (exp database): 74-75 deg C

Subcooled liquid VP: 7.58E-010 mm Hg (25 deg C, Mod-Grain method)

: 1.01E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.407e-010

log Kow used: 14.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4686e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.83E-006 atm-m3/mole (3.88E-001 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 5.512E-001 atm-m3/mole (5.585E+004 Pa-m3/mole)

VP: 2.61E-010 mm Hg (source: MPBPVP)

WS: 3.41E-010 mg/L (source: WSKOWWIN)

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

Log Kow used: 14.08 (KowWin est)

Log Kaw used: -3.805 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.885

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7041

Biowin2 (Non-Linear Model) : 0.2555

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5874 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5969 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5685

Biowin6 (MITI Non-Linear Model): 0.4163

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8212

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): 1.01E-007 Pa (7.58E-010 mm Hg)

Log Koa (Koawin est ): 17.885

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

Mackay model : 29.7

Octanol/air (Koa) model: 1.88E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.999

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.6131 E-12 cm3/molecule-sec

Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.482 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.999 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.569E+008 L/kg (MCI method)

Log Koc: 8.552 (MCI method)

Koc : 6.554E+008 L/kg (Kow method)

Log Koc: 8.817 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 2.6706 days (HL = 468.4 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8967)

Log BAF Arnot-Gobas method (upper trophic) = 1.219 (BAF = 16.56)

log Kow used: 14.08 (estimated)

Volatilization from Water:

Henry LC: 3.83E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 359.9 hours (14.99 days)

Half-Life from Model Lake : 4122 hours (171.7 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.107 2.96 1000

Water 16.7 900 1000

Soil 83.2 1.8e+003 1000

Sediment 0.0591 8.1e+003 0

Persistence Time: 1.14e+003 hr

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