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: 522-66-7

SMILES : CCC1CN2CCC1CC2C(O)c3ccnc4ccc(OC)cc34

CHEM : Hydroquinine

MOL FOR: C20 H26 N2 O2

MOL WT : 326.44

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.43

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

Boiling Pt (deg C): 451.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 189.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.1E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.21E-009 (Modified Grain method)

MP (exp database): 277-279 deg C

Subcooled liquid VP: 5.49E-009 mm Hg (25 deg C, Mod-Grain method)

: 7.31E-007 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 102.6

log Kow used: 3.43 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 290 mg/L (25 deg C)

Exper. Ref: SEIDELL,A (1941)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2384 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aliphatic Amines

Benzyl Alcohols

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

Bond Method : 1.15E-015 atm-m3/mole (1.17E-010 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: 3.810E-014 atm-m3/mole (3.860E-009 Pa-m3/mole)

VP: 9.1E-012 mm Hg (source: MPBPVP)

WS: 103 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.43 (KowWin est)

Log Kaw used: -13.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.758

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6775

Biowin2 (Non-Linear Model) : 0.3814

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3248 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2953 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2103

Biowin6 (MITI Non-Linear Model): 0.0287

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8669

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): 7.32E-007 Pa (5.49E-009 mm Hg)

Log Koa (Koawin est ): 16.758

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

Mackay model : 4.1

Octanol/air (Koa) model: 1.41E+004

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.993

Mackay model : 0.997

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 135.8855 E-12 cm3/molecule-sec

Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.945 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.995 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.168E+004 L/kg (MCI method)

Log Koc: 4.067 (MCI method)

Koc : 252 L/kg (Kow method)

Log Koc: 2.401 (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 v3.01):

Log BCF from regression-based method = 1.675 (BCF = 47.33 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9354 days (HL = 0.116 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.622 (BCF = 41.89)

Log BAF Arnot-Gobas method (upper trophic) = 1.622 (BAF = 41.89)

log Kow used: 3.43 (estimated)

Volatilization from Water:

Henry LC: 1.15E-015 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.199E+011 hours (3.833E+010 days)

Half-Life from Model Lake : 1.003E+013 hours (4.181E+011 days)

Removal In Wastewater Treatment:

Total removal: 11.53 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 11.36 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 1.84e-005 1.89 1000

Water 10.1 900 1000

Soil 83 1.8e+003 1000

Sediment 6.85 8.1e+003 0

Persistence Time: 1.98e+003 hr

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