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CAS Number: 6410-41-9
SMILES : O=C(Nc(c(OC)cc(OC)c1CL)c1)c(c(O)c(N=Nc(c(OC)ccc2S(=O)(=O)N(CC)CC)c2)c
(c3ccc4)c4)c3
CHEM : 2-Naphthalenecarboxamide, N-(5-chloro-2,4-dimethoxyphenyl)-4- 5- (di
ethylamino)sulfonyl -2-methoxyphenyl azo -3-hydro
MOL FOR: C30 H31 CL1 N4 O7 S1
MOL WT : 627.12
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 7.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 827.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.59E-022 (Modified Grain method)
VP (Pa, 25 deg C) : 3.45E-020 (Modified Grain method)
Subcooled liquid VP: 1.33E-018 mm Hg (25 deg C, Mod-Grain method)
: 1.77E-016 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.383e-005
log Kow used: 7.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00018669 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Phenols
Amides
Phenol Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.36E-021 atm-m3/mole (4.41E-016 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: 4.876E-018 atm-m3/mole (4.941E-013 Pa-m3/mole)
VP: 2.59E-022 mm Hg (source: MPBPVP)
WS: 4.38E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.65 (KowWin est)
Log Kaw used: -18.749 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.399
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7464
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.1342 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2013 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2336
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8195
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): 1.77E-016 Pa (1.33E-018 mm Hg)
Log Koa (Koawin est ): 26.399
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.69E+010
Octanol/air (Koa) model: 6.15E+013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.1520 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.856 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.386E+005 L/kg (MCI method)
Log Koc: 5.378 (MCI method)
Koc : 5.411E+005 L/kg (Kow method)
Log Koc: 5.733 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.4494 days (HL = 28.14 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.971 (BCF = 935.6)
Log BAF Arnot-Gobas method (upper trophic) = 5.540 (BAF = 3.466e+005)
log Kow used: 7.65 (estimated)
Volatilization from Water:
Henry LC: 4.36E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.363E+017 hours (1.401E+016 days)
Half-Life from Model Lake : 3.669E+018 hours (1.529E+017 days)
Removal In Wastewater Treatment:
Total removal: 93.99 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.21 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 0.00785 3.71 1000
Water 2.75 4.32e+003 1000
Soil 73.6 8.64e+003 1000
Sediment 23.6 3.89e+004 0
Persistence Time: 8.67e+003 hr