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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