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CAS Num: 063449-68-3
SMILES : O=C(Oc(ccc(c1ccc2)c2)c1)c(c(N)ccc3)c3
CHEM : 2-Naphthalenol, 2-aminobenzoyl ester
MOL FOR: C17 H13 N1 O2
MOL WT : 263.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 421.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 160.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.86E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.31E-005 (Modified Grain method)
Subcooled liquid VP: 2.43E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000324 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.1
log Kow used: 4.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.228 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 : 4.43E-010 atm-m3/mole (4.49E-005 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: 1.627E-008 atm-m3/mole (1.648E-003 Pa-m3/mole)
VP: 9.86E-008 mm Hg (source: MPBPVP)
WS: 2.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.66 (KowWin est)
Log Kaw used: -7.742 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.402
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5626
Biowin2 (Non-Linear Model) : 0.8088
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6226 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5884 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2053
Biowin6 (MITI Non-Linear Model): 0.0735
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3196
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): 0.000324 Pa (2.43E-006 mm Hg)
Log Koa (Koawin est ): 12.402
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00926
Octanol/air (Koa) model: 0.619
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.251
Mackay model : 0.426
Octanol/air (Koa) model: 0.98
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.4064 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.066 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.338 (Junge-Pankow, Mackay avg)
0.98 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7183 L/kg (MCI method)
Log Koc: 3.856 (MCI method)
Koc : 2603 L/kg (Kow method)
Log Koc: 3.415 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec
Kb Half-Life at pH 8: 19.660 days
Kb Half-Life at pH 7: 196.599 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.740 (BCF = 549.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0516 days (HL = 0.888 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.539 (BCF = 345.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.539 (BAF = 346.2)
log Kow used: 4.66 (estimated)
Volatilization from Water:
Henry LC: 4.43E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.145E+006 hours (8.936E+004 days)
Half-Life from Model Lake : 2.34E+007 hours (9.748E+005 days)
Removal In Wastewater Treatment:
Total removal: 64.10 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 63.52 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 0.00422 2.13 1000
Water 10.8 900 1000
Soil 84.6 1.8e+003 1000
Sediment 4.51 8.1e+003 0
Persistence Time: 1.86e+003 hr