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: 7091-57-8

SMILES : c12ncccc1cccc2O


MOL FOR: C9 H7 N1 O1

MOL WT : 145.16

------------------------------ 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) = 1.66

Log Kow (Exper. database match) = 2.02

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

Log Kow (Exper. database match) = 1.85

Exper. Ref: AUSTIN,RP ET AL. (1995)

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

Boiling Pt (deg C): 290.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.004 (Modified Grain method)

MP (exp database): 226 dec deg C

BP (exp database): 267 deg C

VP (exp database): 1.66E-03 mm Hg (2.21E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.161 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 7965

log Kow used: 1.85 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 556 mg/L (20 deg C)


Water Sol (Exper. database match) = 417 mg/L (20 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 675.45 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 7.16E-011 atm-m3/mole (7.26E-006 Pa-m3/mole)

Group Method: 1.90E-010 atm-m3/mole (1.92E-005 Pa-m3/mole)

Exper Database: 5.70E-07 atm-m3/mole (5.78E-002 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: 7.194E-010 atm-m3/mole (7.289E-005 Pa-m3/mole)

VP: 3E-005 mm Hg (source: MPBPVP)

WS: 7.97E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.85 (exp database)

Log Kaw used: -4.633 (exp database)

Log Koa (KOAWIN v1.10 estimate): 6.483

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7942

Biowin2 (Non-Linear Model) : 0.8648

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9348 (weeks )

Biowin4 (Primary Survey Model) : 3.6780 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3938

Biowin6 (MITI Non-Linear Model): 0.3880

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3442

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): 21.5 Pa (0.161 mm Hg)

Log Koa (Koawin est ): 6.483

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

Mackay model : 1.4E-007

Octanol/air (Koa) model: 7.46E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.05E-006

Mackay model : 1.12E-005

Octanol/air (Koa) model: 5.97E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 198.4105 E-12 cm3/molecule-sec

Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.647 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

8.11E-006 (Junge-Pankow, Mackay avg)

5.97E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2024 L/kg (MCI method)

Log Koc: 3.306 (MCI method)

Koc : 130.4 L/kg (Kow method)

Log Koc: 2.115 (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 = 0.888 (BCF = 7.72 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3709 days (HL = 0.04257 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.670 (BCF = 4.674)

Log BAF Arnot-Gobas method (upper trophic) = 0.670 (BAF = 4.674)

log Kow used: 1.85 (expkow database)

Volatilization from Water:

Henry LC: 5.7E-007 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1239 hours (51.62 days)

Half-Life from Model Lake : 1.361E+004 hours (567.3 days)

Removal In Wastewater Treatment:

Total removal: 2.16 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.03 percent

Total to Air: 0.03 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.129 1.29 1000

Water 24.3 360 1000

Soil 74 720 1000

Sediment 1.61 3.24e+003 0

Persistence Time: 469 hr

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