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CAS Number: 110235-47-7
SMILES : n1c(C#CC)cc(C)nc1Nc2ccccc2
CHEM : Mepanipyrim
MOL FOR: C14 H13 N3
MOL WT : 223.28
------------------------------ 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) = 3.46
Log Kow (Exper. database match) = 3.28
Exper. Ref: TOMLIN,C (1997)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 358.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 146.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.05E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00094 (Modified Grain method)
MP (exp database): 132.8 deg C
VP (exp database): 1.74E-07 mm Hg (2.32E-005 Pa) at 20 deg C
Subcooled liquid VP: 2.03E-006 mm Hg (20 deg C, exp database VP )
: 0.00027 Pa (20 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 52.27
log Kow used: 3.28 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3.1 mg/L (20 deg C)
Exper. Ref: TOMLIN,C (1994)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.709 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.27E-007 atm-m3/mole (3.32E-002 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.65E-08 atm-m3/mole (1.67E-003 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: 3.963E-008 atm-m3/mole (4.015E-003 Pa-m3/mole)
VP: 7.05E-006 mm Hg (source: MPBPVP)
WS: 52.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.28 (exp database)
Log Kaw used: -6.171 (exp database)
Log Koa (KOAWIN v1.10 estimate): 9.451
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5903
Biowin2 (Non-Linear Model) : 0.5762
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5180 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3536 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0186
Biowin6 (MITI Non-Linear Model): 0.0163
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2475
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): 0.000271 Pa (2.03E-006 mm Hg)
Log Koa (Koawin est ): 9.451
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0111
Octanol/air (Koa) model: 0.000693
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.286
Mackay model : 0.47
Octanol/air (Koa) model: 0.0526
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.0224 E-12 cm3/molecule-sec
Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.655 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec
Half-Life = 31.833 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.378 (Junge-Pankow, Mackay avg)
0.0526 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1872 L/kg (MCI method)
Log Koc: 3.272 (MCI method)
Koc : 1243 L/kg (Kow method)
Log Koc: 3.095 (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 = 1.831 (BCF = 67.79 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4872 days (HL = 0.3257 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.908 (BCF = 80.95)
Log BAF Arnot-Gobas method (upper trophic) = 1.908 (BAF = 80.95)
log Kow used: 3.28 (expkow database)
Volatilization from Water:
Henry LC: 1.65E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 5.302E+004 hours (2209 days)
Half-Life from Model Lake : 5.786E+005 hours (2.411E+004 days)
Removal In Wastewater Treatment:
Total removal: 8.91 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.76 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 0.0391 1.31 1000
Water 15.7 900 1000
Soil 82.6 1.8e+003 1000
Sediment 1.66 8.1e+003 0
Persistence Time: 1.24e+003 hr