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CAS Number: 143390-89-0
SMILES : Cc1ccccc1OCc2ccccc2C(=NOC)C(=O)OC
CHEM : BAS 490F
MOL FOR: C18 H19 N1 O4
MOL WT : 313.36
------------------------------ 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) = 5.88
Log Kow (Exper. database match) = 3.40
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 404.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 137.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.26E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000167 (Modified Grain method)
MP (exp database): 99 deg C
VP (exp database): 1.72E-08 mm Hg (2.29E-006 Pa) at 20 deg C
Subcooled liquid VP: 9.28E-008 mm Hg (20 deg C, exp database VP )
: 1.24E-005 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 12.8
log Kow used: 3.40 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 2 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1997)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.099188 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-008 atm-m3/mole (2.90E-003 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.55E-09 atm-m3/mole (3.60E-004 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: 4.059E-008 atm-m3/mole (4.113E-003 Pa-m3/mole)
VP: 1.26E-006 mm Hg (source: MPBPVP)
WS: 12.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (exp database)
Log Kaw used: -6.838 (exp database)
Log Koa (KOAWIN v1.10 estimate): 10.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9591
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5139 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6332 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3712
Biowin6 (MITI Non-Linear Model): 0.1723
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1157
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): 1.24E-005 Pa (9.28E-008 mm Hg)
Log Koa (Koawin est ): 10.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.242
Octanol/air (Koa) model: 0.00425
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.898
Mackay model : 0.951
Octanol/air (Koa) model: 0.254
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2488 E-12 cm3/molecule-sec
Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.356 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.924 (Junge-Pankow, Mackay avg)
0.254 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.791E+004 L/kg (MCI method)
Log Koc: 4.446 (MCI method)
Koc : 625.3 L/kg (Kow method)
Log Koc: 2.796 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.838E-004 L/mol-sec
Kb Half-Life at pH 8: 77.391 years
Kb Half-Life at pH 7: 773.912 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.910 (BCF = 81.34 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6054 days (HL = 0.2481 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.873 (BCF = 74.68)
Log BAF Arnot-Gobas method (upper trophic) = 1.873 (BAF = 74.68)
log Kow used: 3.40 (expkow database)
Volatilization from Water:
Henry LC: 3.55E-009 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.92E+005 hours (1.216E+004 days)
Half-Life from Model Lake : 3.185E+006 hours (1.327E+005 days)
Removal In Wastewater Treatment:
Total removal: 10.95 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 10.78 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 0.0215 6.71 1000
Water 9.29 900 1000
Soil 75.9 1.8e+003 1000
Sediment 14.8 8.1e+003 0
Persistence Time: 2.01e+003 hr