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CAS Num: 000069-72-7

SMILES : O=C(O)c(c(O)ccc1)c1

CHEM : Benzoic acid, 2-hydroxy-

MOL FOR: C7 H6 O3

MOL WT : 138.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 2.24

Log Kow (Exper. database match) = 2.26

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

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

Boiling Pt (deg C): 298.03 (Adapted Stein & Brown method)

Melting Pt (deg C): 93.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.19E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00425 (Modified Grain method)

MP (exp database): 158 deg C

BP (exp database): 211 @ 20 mm Hg deg C

VP (exp database): 8.20E-05 mm Hg (1.09E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.0017 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 3808

log Kow used: 2.26 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2240 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3634.1 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 : 1.42E-008 atm-m3/mole (1.44E-003 Pa-m3/mole)

Group Method: 5.60E-012 atm-m3/mole (5.68E-007 Pa-m3/mole)

Exper Database: 7.34E-09 atm-m3/mole (7.44E-004 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: 1.522E-009 atm-m3/mole (1.543E-004 Pa-m3/mole)

VP: 3.19E-005 mm Hg (source: MPBPVP)

WS: 3.81E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.26 (exp database)

Log Kaw used: -6.523 (exp database)

Log Koa (KOAWIN v1.10 estimate): 8.783

Log Koa (experimental database): 7.440

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9745

Biowin2 (Non-Linear Model) : 0.9876

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0382 (weeks )

Biowin4 (Primary Survey Model) : 3.6959 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7753

Biowin6 (MITI Non-Linear Model): 0.8757

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8007

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): 0.227 Pa (0.0017 mm Hg)

Log Koa (Exp database): 7.440

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

Mackay model : 1.32E-005

Octanol/air (Koa) model: 6.76E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000478

Mackay model : 0.00106

Octanol/air (Koa) model: 0.000541

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 13.0001 E-12 cm3/molecule-sec

Half-Life = 0.823 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.873 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000768 (Junge-Pankow, Mackay avg)

0.000541 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.69 L/kg (MCI method)

Log Koc: 1.336 (MCI method)

Koc : 37.38 L/kg (Kow method)

Log Koc: 1.573 (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) = -1.0316 days (HL = 0.09298 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.078 (BCF = 11.96)

Log BAF Arnot-Gobas method (upper trophic) = 1.078 (BAF = 11.96)

log Kow used: 2.26 (expkow database)

Volatilization from Water:

Henry LC: 7.34E-009 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 9.375E+004 hours (3906 days)

Half-Life from Model Lake : 1.023E+006 hours (4.262E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.57 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.47 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 0.137 19.7 1000

Water 26.8 360 1000

Soil 73 720 1000

Sediment 0.0735 3.24e+003 0

Persistence Time: 646 hr

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