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: 1122-71-0

SMILES : n1c(CO)cccc1C

CHEM :

MOL FOR: C7 H9 N1 O1

MOL WT : 123.16

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 0.43

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

Boiling Pt (deg C): 233.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 37.40 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00675 (Modified Grain method)

VP (Pa, 25 deg C) : 0.9 (Modified Grain method)

Subcooled liquid VP: 0.00873 mm Hg (25 deg C, Mod-Grain method)

: 1.16 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1e+006

log Kow used: 0.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Benzyl Alcohols

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

Bond Method : 3.14E-010 atm-m3/mole (3.18E-005 Pa-m3/mole)

Group Method: 9.30E-011 atm-m3/mole (9.42E-006 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: 1.094E-009 atm-m3/mole (1.108E-004 Pa-m3/mole)

VP: 0.00675 mm Hg (source: MPBPVP)

WS: 1E+006 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.43 (KowWin est)

Log Kaw used: -7.892 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.322

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7477

Biowin2 (Non-Linear Model) : 0.7886

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7980 (weeks )

Biowin4 (Primary Survey Model) : 3.7122 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4838

Biowin6 (MITI Non-Linear Model): 0.5144

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9445

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): 1.16 Pa (0.00873 mm Hg)

Log Koa (Koawin est ): 8.322

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

Mackay model : 2.58E-006

Octanol/air (Koa) model: 5.15E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.31E-005

Mackay model : 0.000206

Octanol/air (Koa) model: 0.0041

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.9452 E-12 cm3/molecule-sec

Half-Life = 1.799 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 21.589 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00015 (Junge-Pankow, Mackay avg)

0.0041 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.94 L/kg (MCI method)

Log Koc: 1.229 (MCI method)

Koc : 8.47 L/kg (Kow method)

Log Koc: 0.928 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.1296 days (HL = 0.007421 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.019 (BCF = 0.9582)

Log BAF Arnot-Gobas method (upper trophic) = -0.019 (BAF = 0.9582)

log Kow used: 0.43 (estimated)

Volatilization from Water:

Henry LC: 9.3E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.987E+006 hours (2.911E+005 days)

Half-Life from Model Lake : 7.622E+007 hours (3.176E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.86 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 0.00191 43.2 1000

Water 27.6 360 1000

Soil 72.3 720 1000

Sediment 0.0701 3.24e+003 0

Persistence Time: 665 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy