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CAS Number: 10287-53-3
SMILES : O=C(OCC)c(ccc(N(C)C)c1)c1
CHEM : Benzoic acid, 4-(dimethylamino)-, ethyl 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) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00616 (Modified Grain method)
VP (Pa, 25 deg C) : 0.821 (Modified Grain method)
Subcooled liquid VP: 0.0102 mm Hg (25 deg C, Mod-Grain method)
: 1.36 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 160.4
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 482.68 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.33E-007 atm-m3/mole (7.42E-002 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: 9.765E-006 atm-m3/mole (9.895E-001 Pa-m3/mole)
VP: 0.00616 mm Hg (source: MPBPVP)
WS: 160 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -4.523 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.413
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6245
Biowin2 (Non-Linear Model) : 0.8929
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6575 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5099 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4797
Biowin6 (MITI Non-Linear Model): 0.3827
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6614
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): 1.36 Pa (0.0102 mm Hg)
Log Koa (Koawin est ): 7.413
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.21E-006
Octanol/air (Koa) model: 6.35E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.97E-005
Mackay model : 0.000176
Octanol/air (Koa) model: 0.000508
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.7442 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.037 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000128 (Junge-Pankow, Mackay avg)
0.000508 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 66.07 L/kg (MCI method)
Log Koc: 1.820 (MCI method)
Koc : 247.1 L/kg (Kow method)
Log Koc: 2.393 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.823E-004 L/mol-sec
Kb Half-Life at pH 8: 32.188 years
Kb Half-Life at pH 7: 321.879 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.575 (BCF = 37.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2899 days (HL = 0.0513 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.222 (BCF = 16.66)
Log BAF Arnot-Gobas method (upper trophic) = 1.222 (BAF = 16.66)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 7.33E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1112 hours (46.32 days)
Half-Life from Model Lake : 1.225E+004 hours (510.2 days)
Removal In Wastewater Treatment:
Total removal: 4.90 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.74 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.118 2.07 1000
Water 27.4 900 1000
Soil 72.4 1.8e+003 1000
Sediment 0.139 8.1e+003 0
Persistence Time: 855 hr