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CAS Number: 55-21-0
SMILES : O=C(N)c(cccc1)c1
CHEM : Benzamide
MOL FOR: C7 H7 N1 O1
MOL WT : 121.14
------------------------------ 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) = 0.74
Log Kow (Exper. database match) = 0.64
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 290.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.22 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000301 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0402 (Modified Grain method)
MP (exp database): 129.1 deg C
BP (exp database): 290 deg C
Subcooled liquid VP: 0.00331 mm Hg (25 deg C, Mod-Grain method)
: 0.442 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.824e+004
log Kow used: 0.64 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1.35e+004 mg/L (25 deg C)
Exper. Ref: SEIDELL,A (1941)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 19240 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.21E-009 atm-m3/mole (2.24E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.45E-10 atm-m3/mole (2.48E-005 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: 1.699E-009 atm-m3/mole (1.721E-004 Pa-m3/mole)
VP: 0.000301 mm Hg (source: MPBPVP)
WS: 2.82E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.64 (exp database)
Log Kaw used: -7.999 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.639
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0281
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8993 (weeks )
Biowin4 (Primary Survey Model) : 3.8833 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5195
Biowin6 (MITI Non-Linear Model): 0.6260
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0092
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): 0.441 Pa (0.00331 mm Hg)
Log Koa (Koawin est ): 8.639
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.8E-006
Octanol/air (Koa) model: 0.000107
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000245
Mackay model : 0.000544
Octanol/air (Koa) model: 0.00848
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7775 E-12 cm3/molecule-sec
Half-Life = 2.832 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.978 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000394 (Junge-Pankow, Mackay avg)
0.00848 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 17.34 L/kg (MCI method)
Log Koc: 1.239 (MCI method)
Koc : 11.22 L/kg (Kow method)
Log Koc: 1.050 (Kow method)
Experimental Log Koc: 1.46 (database)
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) = -1.9453 days (HL = 0.01134 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.015 (BCF = 1.035)
Log BAF Arnot-Gobas method (upper trophic) = 0.015 (BAF = 1.035)
log Kow used: 0.64 (expkow database)
Volatilization from Water:
Henry LC: 2.45E-010 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.63E+006 hours (1.096E+005 days)
Half-Life from Model Lake : 2.869E+007 hours (1.196E+006 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 0.00501 68 1000
Water 27.5 360 1000
Soil 72.5 720 1000
Sediment 0.0703 3.24e+003 0
Persistence Time: 666 hr