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CAS Number: 55138-71-1
SMILES : Cc1c(nc(c(n1)C)CC=C)C
CHEM :
MOL FOR: C10 H14 N2
MOL WT : 162.24
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 245.22 (Adapted Stein & Brown method)
Melting Pt (deg C): 55.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0176 (Modified Grain method)
VP (Pa, 25 deg C) : 2.35 (Modified Grain method)
Subcooled liquid VP: 0.034 mm Hg (25 deg C, Mod-Grain method)
: 4.53 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 192.4
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 759.93 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.68E-006 atm-m3/mole (5.76E-001 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: 1.953E-005 atm-m3/mole (1.979E+000 Pa-m3/mole)
VP: 0.0176 mm Hg (source: MPBPVP)
WS: 192 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -3.634 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.614
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8890
Biowin2 (Non-Linear Model) : 0.9532
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5412 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3395 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3167
Biowin6 (MITI Non-Linear Model): 0.2183
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6216
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): 4.53 Pa (0.034 mm Hg)
Log Koa (Koawin est ): 6.614
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.62E-007
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.39E-005
Mackay model : 5.29E-005
Octanol/air (Koa) model: 8.07E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.9830 E-12 cm3/molecule-sec
Half-Life = 0.357 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.281 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.84E-005 (Junge-Pankow, Mackay avg)
8.07E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 885.5 L/kg (MCI method)
Log Koc: 2.947 (MCI method)
Koc : 937.2 L/kg (Kow method)
Log Koc: 2.972 (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 = 1.630 (BCF = 42.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6279 days (HL = 0.2356 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.688 (BCF = 48.74)
Log BAF Arnot-Gobas method (upper trophic) = 1.688 (BAF = 48.74)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 5.68E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 132.6 hours (5.525 days)
Half-Life from Model Lake : 1553 hours (64.72 days)
Removal In Wastewater Treatment:
Total removal: 5.82 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.39 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.274 6.23 1000
Water 18.1 900 1000
Soil 80.7 1.8e+003 1000
Sediment 0.89 8.1e+003 0
Persistence Time: 1.04e+003 hr