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CAS Number: 94-25-7
SMILES : O=C(OCCCC)c(ccc(N)c1)c1
CHEM : Benzoic acid, 4-amino-, butyl ester
MOL FOR: C11 H15 N1 O2
MOL WT : 193.25
------------------------------ 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) = 2.78
Log Kow (Exper. database match) = 2.87
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 309.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 86.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000571 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0761 (Modified Grain method)
MP (exp database): 58 deg C
BP (exp database): 174 @ 8 mm Hg deg C
Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method)
: 0.154 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 167.6
log Kow used: 2.87 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 335 mg/L (25 deg C)
Exper. Ref: SUZUKI,T (1991)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 178.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.87E-008 atm-m3/mole (2.91E-003 Pa-m3/mole)
Group Method: 1.99E-008 atm-m3/mole (2.01E-003 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: 8.663E-007 atm-m3/mole (8.778E-002 Pa-m3/mole)
VP: 0.000571 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (exp database)
Log Kaw used: -5.931 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.801
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7044
Biowin2 (Non-Linear Model) : 0.9864
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0757 (weeks )
Biowin4 (Primary Survey Model) : 3.9586 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5048
Biowin6 (MITI Non-Linear Model): 0.4888
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0291
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): 0.155 Pa (0.00116 mm Hg)
Log Koa (Koawin est ): 8.801
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.94E-005
Octanol/air (Koa) model: 0.000155
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0007
Mackay model : 0.00155
Octanol/air (Koa) model: 0.0123
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 39.3657 E-12 cm3/molecule-sec
Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.260 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00112 (Junge-Pankow, Mackay avg)
0.0123 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 195.9 L/kg (MCI method)
Log Koc: 2.292 (MCI method)
Koc : 266.3 L/kg (Kow method)
Log Koc: 2.425 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.036E-003 L/mol-sec
Kb Half-Life at pH 8: 10.789 years
Kb Half-Life at pH 7: 107.893 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.561 (BCF = 36.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2105 days (HL = 0.06159 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.275 (BCF = 18.85)
Log BAF Arnot-Gobas method (upper trophic) = 1.275 (BAF = 18.85)
log Kow used: 2.87 (expkow database)
Volatilization from Water:
Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.09E+004 hours (1704 days)
Half-Life from Model Lake : 4.463E+005 hours (1.86E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.73 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.61 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 0.225 6.52 1000
Water 20.9 360 1000
Soil 78.7 720 1000
Sediment 0.196 3.24e+003 0
Persistence Time: 613 hr