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CAS Number: 61-68-7
SMILES : OC(=O)c1ccccc1Nc2c(C)c(C)ccc2
CHEM : Benzoic acid, 2-[(2,3-dimethylphenyl)amino]-
MOL FOR: C15 H15 N1 O2
MOL WT : 241.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.28
Log Kow (Exper. database match) = 5.12
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 397.98 (Adapted Stein & Brown method)
Melting Pt (deg C): 152.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.83E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.77E-006 (Modified Grain method)
MP (exp database): 230-231 deg C
Subcooled liquid VP: 9.31E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.121
log Kow used: 5.12 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 20 mg/L (30 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.6862 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-011 atm-m3/mole (2.61E-006 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: 1.651E-008 atm-m3/mole (1.673E-003 Pa-m3/mole)
VP: 5.83E-008 mm Hg (source: MPBPVP)
WS: 1.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.12 (exp database)
Log Kaw used: -8.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.099
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6851
Biowin2 (Non-Linear Model) : 0.7776
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4692 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2619 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3540
Biowin6 (MITI Non-Linear Model): 0.1460
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5877
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00124 Pa (9.31E-006 mm Hg)
Log Koa (Koawin est ): 14.099
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00242
Octanol/air (Koa) model: 30.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0803
Mackay model : 0.162
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.639 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.121 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 256.5 L/kg (MCI method)
Log Koc: 2.409 (MCI method)
Koc : 880.1 L/kg (Kow method)
Log Koc: 2.945 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3198 days (HL = 2.088 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.902 (BCF = 797.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.914 (BAF = 820.6)
log Kow used: 5.12 (expkow database)
Volatilization from Water:
Henry LC: 2.57E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.539E+007 hours (1.474E+006 days)
Half-Life from Model Lake : 3.86E+008 hours (1.609E+007 days)
Removal In Wastewater Treatment:
Total removal: 81.16 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 80.46 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 0.000369 1.28 1000
Water 13.8 900 1000
Soil 86 1.8e+003 1000
Sediment 0.202 8.1e+003 0
Persistence Time: 1.73e+003 hr