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CAS Number: 877-22-5

SMILES : COc1cccc(C(=O)(O))c1O

CHEM : 3-Methoxysalicyclic acid

MOL FOR: C8 H8 O4

MOL WT : 168.15

------------------------------ 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) = 2.07

Log Kow (Exper. database match) = 1.94

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

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

Boiling Pt (deg C): 326.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 117.73 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.58E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00101 (Modified Grain method)

MP (exp database): 150-152 deg C

Subcooled liquid VP: 0.000142 mm Hg (25 deg C, Mod-Grain method)

: 0.0189 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1383

log Kow used: 1.94 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2081.8 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 : 8.40E-010 atm-m3/mole (8.51E-005 Pa-m3/mole)

Group Method: 4.55E-012 atm-m3/mole (4.62E-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: 1.213E-009 atm-m3/mole (1.229E-004 Pa-m3/mole)

VP: 7.58E-006 mm Hg (source: MPBPVP)

WS: 1.38E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.94 (exp database)

Log Kaw used: -7.464 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.404

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0921

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9137 (weeks )

Biowin4 (Primary Survey Model) : 3.7297 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8734

Biowin6 (MITI Non-Linear Model): 0.9095

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9945

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): 0.0189 Pa (0.000142 mm Hg)

Log Koa (Koawin est ): 9.404

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

Mackay model : 0.000158

Octanol/air (Koa) model: 0.000622

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00569

Mackay model : 0.0125

Octanol/air (Koa) model: 0.0474

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 12.1639 E-12 cm3/molecule-sec

Half-Life = 0.879 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 10.552 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0091 (Junge-Pankow, Mackay avg)

0.0474 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 14.18 L/kg (MCI method)

Log Koc: 1.152 (MCI method)

Koc : 28.29 L/kg (Kow method)

Log Koc: 1.452 (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) = -1.2976 days (HL = 0.05039 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.758 (BCF = 5.725)

Log BAF Arnot-Gobas method (upper trophic) = 0.758 (BAF = 5.725)

log Kow used: 1.94 (expkow database)

Volatilization from Water:

Henry LC: 8.4E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.038E+005 hours (3.766E+004 days)

Half-Life from Model Lake : 9.86E+006 hours (4.108E+005 days)

Removal In Wastewater Treatment:

Total removal: 2.19 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.10 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 0.0176 21.1 1000

Water 28.7 360 1000

Soil 71.2 720 1000

Sediment 0.0696 3.24e+003 0

Persistence Time: 653 hr

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