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CAS Number: 321-14-2

SMILES : O=C(O)c(c(O)ccc1CL)c1

CHEM : Benzoic acid, 5-chloro-2-hydroxy-

MOL FOR: C7 H5 CL1 O3

MOL WT : 172.57

------------------------------ 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) = 2.89

Log Kow (Exper. database match) = 3.09

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

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

Boiling Pt (deg C): 320.71 (Adapted Stein & Brown method)

Melting Pt (deg C): 114.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.01E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000802 (Modified Grain method)

MP (exp database): 171.5 deg C

Subcooled liquid VP: 0.000197 mm Hg (25 deg C, Mod-Grain method)

: 0.0263 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 522.2

log Kow used: 3.09 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+004 mg/L (20 deg C)

Exper. Ref: BEILSTEIN

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 922.99 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

Salicylic Acid-acid

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

Bond Method : 1.05E-008 atm-m3/mole (1.07E-003 Pa-m3/mole)

Group Method: 4.77E-012 atm-m3/mole (4.83E-007 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: 2.613E-009 atm-m3/mole (2.648E-004 Pa-m3/mole)

VP: 6.01E-006 mm Hg (source: MPBPVP)

WS: 522 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.09 (exp database)

Log Kaw used: -6.367 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.457

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7756

Biowin2 (Non-Linear Model) : 0.8669

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7555 (weeks )

Biowin4 (Primary Survey Model) : 3.4809 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6708

Biowin6 (MITI Non-Linear Model): 0.6499

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4938

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): 0.0263 Pa (0.000197 mm Hg)

Log Koa (Koawin est ): 9.457

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

Mackay model : 0.000114

Octanol/air (Koa) model: 0.000703

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00411

Mackay model : 0.00905

Octanol/air (Koa) model: 0.0533

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.2630 E-12 cm3/molecule-sec

Half-Life = 2.509 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 30.109 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00658 (Junge-Pankow, Mackay avg)

0.0533 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.81 L/kg (MCI method)

Log Koc: 1.542 (MCI method)

Koc : 107.6 L/kg (Kow method)

Log Koc: 2.032 (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) = -0.7534 days (HL = 0.1764 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.44)

Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.45)

log Kow used: 3.09 (expkow database)

Volatilization from Water:

Henry LC: 1.05E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.325E+004 hours (3052 days)

Half-Life from Model Lake : 7.992E+005 hours (3.33E+004 days)

Removal In Wastewater Treatment:

Total removal: 6.53 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.40 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 0.195 60.2 1000

Water 24.1 360 1000

Soil 75.7 720 1000

Sediment 0.0788 3.24e+003 0

Persistence Time: 678 hr

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