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CAS Number: 136-47-0
SMILES : c1cc(N(H)(H)(CL)CCCC)ccc1C(=O)OCCN(C)C
CHEM : Benzoic acid, 4-(butylamino)-, 2-(dimethylamino)ethyl ester, monohydr
ochloride
MOL FOR: C15 H25 CL1 N2 O2
MOL WT : 300.83
------------------------------ EPI SUMMARY (v4.10) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 507.60 (Adapted Stein & Brown method)
Melting Pt (deg C): 216.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36E-007 (Modified Grain method)
MP (exp database): 147 deg C
Subcooled liquid VP: 1.76E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.35E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.41e+004
log Kow used: 0.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 209.01 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.17E-018 atm-m3/mole (3.21E-013 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: 4.801E-015 atm-m3/mole (4.864E-010 Pa-m3/mole)
VP: 1.02E-009 mm Hg (source: MPBPVP)
WS: 8.41E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.20 (KowWin est)
Log Kaw used: -15.887 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 16.087
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6817
Biowin2 (Non-Linear Model) : 0.9196
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7181 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6237 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3480
Biowin6 (MITI Non-Linear Model): 0.1664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3128
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): 2.35E-006 Pa (1.76E-008 mm Hg)
Log Koa (Koawin est ): 16.087
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28
Octanol/air (Koa) model: 3E+003
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.979
Mackay model : 0.99
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.5997 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.357 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.985 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 800 L/kg (MCI method)
Log Koc: 2.903 (MCI method)
Koc : 7.267 L/kg (Kow method)
Log Koc: 0.861 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.179E-003 L/mol-sec
Kb Half-Life at pH 8: 6.909 years
Kb Half-Life at pH 7: 69.086 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -2.2635 days (HL = 0.005451 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9231)
Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9231)
log Kow used: 0.20 (estimated)
Volatilization from Water:
Henry LC: 3.17E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.203E+014 hours (1.335E+013 days)
Half-Life from Model Lake : 3.495E+015 hours (1.456E+014 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 2.94e-010 2.71 1000
Water 12 900 1000
Soil 87.5 1.8e+003 1000
Sediment 0.531 8.1e+003 0
Persistence Time: 1.82e+003 hr