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CAS Number: 51-05-8
SMILES : c1cc(N(CL)(H)(H)(H))ccc1C(=O)OCCN(CC)CC
CHEM : Benzoic acid, 4-amino-, 2-(diethylamino)ethyl ester, monohydrochlorid
e
MOL FOR: C13 H21 CL1 N2 O2
MOL WT : 272.78
------------------------------ 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) = -0.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 485.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 205.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.96E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 3.95E-007 (Modified Grain method)
MP (exp database): 155.5 deg C
Subcooled liquid VP: 6.39E-008 mm Hg (25 deg C, Mod-Grain method)
: 8.51E-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): 9.404e+005
log Kow used: -0.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1367.6 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 : 1.32E-018 atm-m3/mole (1.34E-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: 1.130E-015 atm-m3/mole (1.145E-010 Pa-m3/mole)
VP: 2.96E-009 mm Hg (source: MPBPVP)
WS: 9.4E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.84 (KowWin est)
Log Kaw used: -16.268 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5866
Biowin2 (Non-Linear Model) : 0.7295
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4818 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3951 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3816
Biowin6 (MITI Non-Linear Model): 0.2227
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9415
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): 8.52E-006 Pa (6.39E-008 mm Hg)
Log Koa (Koawin est ): 15.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.352
Octanol/air (Koa) model: 658
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.927
Mackay model : 0.966
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 96.3639 E-12 cm3/molecule-sec
Half-Life = 0.111 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.332 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.946 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 479.4 L/kg (MCI method)
Log Koc: 2.681 (MCI method)
Koc : 2.032 L/kg (Kow method)
Log Koc: 0.308 (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) = -2.8141 days (HL = 0.001534 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8958)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8958)
log Kow used: -0.84 (estimated)
Volatilization from Water:
Henry LC: 1.32E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.326E+014 hours (3.052E+013 days)
Half-Life from Model Lake : 7.992E+015 hours (3.33E+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 5.99e-011 2.66 1000
Water 12.6 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.334 8.1e+003 0
Persistence Time: 1.79e+003 hr