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CAS Number: 65-45-2

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

CHEM : Benzamide, 2-hydroxy-

MOL FOR: C7 H7 N1 O2

MOL WT : 137.14

------------------------------ 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) = 1.03

Log Kow (Exper. database match) = 1.28

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

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

Boiling Pt (deg C): 332.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 118.01 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.03 (Modified Grain method)

VP (Pa, 25 deg C) : 4 (Modified Grain method)

MP (exp database): 142 deg C

BP (exp database): 181.5 deg C

Subcooled liquid VP: 0.457 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2.64e+004

log Kow used: 1.28 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 2060 mg/L (25 deg C)

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

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 6.1915e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Amides

Phenol Amines

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

Bond Method : 2.90E-010 atm-m3/mole (2.94E-005 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.051E-007 atm-m3/mole (2.078E-002 Pa-m3/mole)

VP: 0.03 mm Hg (source: MPBPVP)

WS: 2.64E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.28 (exp database)

Log Kaw used: -7.926 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.206

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0082

Biowin2 (Non-Linear Model) : 0.9906

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8983 (weeks )

Biowin4 (Primary Survey Model) : 3.8950 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5279

Biowin6 (MITI Non-Linear Model): 0.6038

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0328

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): 60.9 Pa (0.457 mm Hg)

Log Koa (Koawin est ): 9.206

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

Mackay model : 4.92E-008

Octanol/air (Koa) model: 0.000394

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.78E-006

Mackay model : 3.94E-006

Octanol/air (Koa) model: 0.0306

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.5209 E-12 cm3/molecule-sec

Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.947 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.86E-006 (Junge-Pankow, Mackay avg)

0.0306 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 22.73 L/kg (MCI method)

Log Koc: 1.357 (MCI method)

Koc : 37.21 L/kg (Kow method)

Log Koc: 1.571 (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 = 0.512 (BCF = 3.247 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.9255 days (HL = 0.01187 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.169 (BCF = 1.474)

Log BAF Arnot-Gobas method (upper trophic) = 0.169 (BAF = 1.474)

log Kow used: 1.28 (expkow database)

Volatilization from Water:

Henry LC: 2.9E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.364E+006 hours (9.851E+004 days)

Half-Life from Model Lake : 2.579E+007 hours (1.075E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.92 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.83 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 0.00578 7.89 1000

Water 26 360 1000

Soil 74 720 1000

Sediment 0.0722 3.24e+003 0

Persistence Time: 677 hr

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