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CAS Number: 94-24-6
SMILES : c1cc(NCCCC)ccc1C(=O)OCCN(C)C
CHEM : Tetracaine
MOL FOR: C15 H24 N2 O2
MOL WT : 264.37
------------------------------ 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) = 3.02
Log Kow (Exper. database match) = 3.51
Exper. Ref: AVDEEF,A (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 350.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 111.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00249 (Modified Grain method)
Subcooled liquid VP: 0.000131 mm Hg (25 deg C, Mod-Grain method)
: 0.0175 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 201.4
log Kow used: 3.51 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 432.51 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 : 4.15E-011 atm-m3/mole (4.20E-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: 3.230E-008 atm-m3/mole (3.273E-003 Pa-m3/mole)
VP: 1.87E-005 mm Hg (source: MPBPVP)
WS: 201 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.51 (exp database)
Log Kaw used: -8.770 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4653
Biowin2 (Non-Linear Model) : 0.7404
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6637 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5680 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3080
Biowin6 (MITI Non-Linear Model): 0.1151
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1530
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): 0.0175 Pa (0.000131 mm Hg)
Log Koa (Koawin est ): 12.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000172
Octanol/air (Koa) model: 0.468
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00617
Mackay model : 0.0136
Octanol/air (Koa) model: 0.974
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.2548 E-12 cm3/molecule-sec
Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.186 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00986 (Junge-Pankow, Mackay avg)
0.974 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 488.7 L/kg (MCI method)
Log Koc: 2.689 (MCI method)
Koc : 492.3 L/kg (Kow method)
Log Koc: 2.692 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.249E-003 L/mol-sec
Kb Half-Life at pH 8: 5.169 years
Kb Half-Life at pH 7: 51.688 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.983 (BCF = 96.14 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4405 days (HL = 0.03627 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.185 (BCF = 15.31)
Log BAF Arnot-Gobas method (upper trophic) = 1.185 (BAF = 15.31)
log Kow used: 3.51 (expkow database)
Volatilization from Water:
Henry LC: 4.15E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.294E+007 hours (9.558E+005 days)
Half-Life from Model Lake : 2.502E+008 hours (1.043E+007 days)
Removal In Wastewater Treatment:
Total removal: 13.26 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 13.08 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 0.000317 2.37 1000
Water 12.6 900 1000
Soil 87.1 1.8e+003 1000
Sediment 0.34 8.1e+003 0
Persistence Time: 1.79e+003 hr