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CAS Number: 1088-11-5
SMILES : CLc3ccc2NC(=O)CN=C(c1ccccc1)c2c3
CHEM : Nordazepam
MOL FOR: C15 H11 CL1 N2 O1
MOL WT : 270.72
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.87
Log Kow (Exper. database match) = 2.93
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 455.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 191.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.29E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.38E-007 (Modified Grain method)
MP (exp database): 216.5 deg C
Subcooled liquid VP: 3.62E-007 mm Hg (25 deg C, Mod-Grain method)
: 4.82E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.95
log Kow used: 2.93 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.99312 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.78E-010 atm-m3/mole (1.80E-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: 2.058E-011 atm-m3/mole (2.085E-006 Pa-m3/mole)
VP: 3.29E-009 mm Hg (source: MPBPVP)
WS: 57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.93 (exp database)
Log Kaw used: -8.138 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.068
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7745
Biowin2 (Non-Linear Model) : 0.8374
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3621 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5021 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1250
Biowin6 (MITI Non-Linear Model): 0.0315
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7993
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): 4.83E-005 Pa (3.62E-007 mm Hg)
Log Koa (Koawin est ): 11.068
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0622
Octanol/air (Koa) model: 0.0287
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.692
Mackay model : 0.833
Octanol/air (Koa) model: 0.697
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.3454 E-12 cm3/molecule-sec
Half-Life = 1.145 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.734 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.762 (Junge-Pankow, Mackay avg)
0.697 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7327 L/kg (MCI method)
Log Koc: 3.865 (MCI method)
Koc : 331.4 L/kg (Kow method)
Log Koc: 2.520 (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 = 1.600 (BCF = 39.83 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2820 days (HL = 0.5224 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.802 (BCF = 63.33)
Log BAF Arnot-Gobas method (upper trophic) = 1.802 (BAF = 63.33)
log Kow used: 2.93 (expkow database)
Volatilization from Water:
Henry LC: 1.78E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.412E+006 hours (2.255E+005 days)
Half-Life from Model Lake : 5.904E+007 hours (2.46E+006 days)
Removal In Wastewater Treatment:
Total removal: 5.14 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.02 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 0.00877 27.5 1000
Water 10.6 900 1000
Soil 84.9 1.8e+003 1000
Sediment 4.51 8.1e+003 0
Persistence Time: 1.91e+003 hr