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CAS Number: 72724-82-4
SMILES : CCCCCCCCCOC(=O)c1ccccc1N
CHEM : nonyl 2-aminobenzoate
MOL FOR: C16 H25 N1 O2
MOL WT : 263.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 6.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 371.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 122.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.4E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000586 (Modified Grain method)
Subcooled liquid VP: 4.1E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00547 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1023
log Kow used: 6.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.50297 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-007 atm-m3/mole (1.20E-002 Pa-m3/mole)
Group Method: 1.12E-007 atm-m3/mole (1.13E-002 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: 1.491E-005 atm-m3/mole (1.510E+000 Pa-m3/mole)
VP: 4.4E-006 mm Hg (source: MPBPVP)
WS: 0.102 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.19 (KowWin est)
Log Kaw used: -5.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.507
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6710
Biowin2 (Non-Linear Model) : 0.9639
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9207 (weeks )
Biowin4 (Primary Survey Model) : 3.8574 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5432
Biowin6 (MITI Non-Linear Model): 0.5195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1590
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00547 Pa (4.1E-005 mm Hg)
Log Koa (Koawin est ): 11.507
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000549
Octanol/air (Koa) model: 0.0789
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0194
Mackay model : 0.0421
Octanol/air (Koa) model: 0.863
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.4310 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.764 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0307 (Junge-Pankow, Mackay avg)
0.863 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4018 L/kg (MCI method)
Log Koc: 3.604 (MCI method)
Koc : 1.827E+004 L/kg (Kow method)
Log Koc: 4.262 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.427E-002 L/mol-sec
Kb Half-Life at pH 8: 1.539 years
Kb Half-Life at pH 7: 15.388 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.379 (BCF = 239.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2479 days (HL = 0.5651 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.256 (BCF = 180.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.267 (BAF = 185.1)
log Kow used: 6.19 (estimated)
Volatilization from Water:
Henry LC: 1.12E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8485 hours (353.6 days)
Half-Life from Model Lake : 9.27E+004 hours (3863 days)
Removal In Wastewater Treatment:
Total removal: 92.81 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.04 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 0.402 5.53 1000
Water 22.1 360 1000
Soil 75 720 1000
Sediment 2.56 3.24e+003 0
Persistence Time: 522 hr