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CAS Number: 495-69-2
SMILES : O=C(NCC(=O)O)c(cccc1)c1
CHEM : Glycine, N-benzoyl-
MOL FOR: C9 H9 N1 O3
MOL WT : 179.18
------------------------------ 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) = 0.46
Log Kow (Exper. database match) = 0.31
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 388.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 154.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.85E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 3.8E-005 (Modified Grain method)
MP (exp database): 191.5 deg C
Subcooled liquid VP: 1.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00212 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.021e+004
log Kow used: 0.31 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3750 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8538e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.21E-013 atm-m3/mole (7.31E-008 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: 2.224E-012 atm-m3/mole (2.254E-007 Pa-m3/mole)
VP: 2.85E-007 mm Hg (source: MPBPVP)
WS: 3.02E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.31 (exp database)
Log Kaw used: -10.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0732
Biowin2 (Non-Linear Model) : 0.9963
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1356 (weeks )
Biowin4 (Primary Survey Model) : 4.1851 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5774
Biowin6 (MITI Non-Linear Model): 0.5996
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2220
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): 0.00212 Pa (1.59E-005 mm Hg)
Log Koa (Koawin est ): 10.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00142
Octanol/air (Koa) model: 0.017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0486
Mackay model : 0.102
Octanol/air (Koa) model: 0.577
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 10.6695 E-12 cm3/molecule-sec
Half-Life = 1.002 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.030 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0752 (Junge-Pankow, Mackay avg)
0.577 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 1.192 L/kg (Kow method)
Log Koc: 0.076 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.7910 days (HL = 0.01618 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.010 (BCF = 0.9778)
Log BAF Arnot-Gobas method (upper trophic) = -0.010 (BAF = 0.9778)
log Kow used: 0.31 (expkow database)
Volatilization from Water:
Henry LC: 7.21E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.087E+009 hours (4.529E+007 days)
Half-Life from Model Lake : 1.186E+010 hours (4.941E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 1.79e-005 24 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr