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CAS Number: 18940-74-4
SMILES : CCc1c(nc(c(n1)CC)C)C
CHEM :
MOL FOR: C10 H16 N2
MOL WT : 164.25
------------------------------ 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) = 3.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 246.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0161 (Modified Grain method)
VP (Pa, 25 deg C) : 2.15 (Modified Grain method)
Subcooled liquid VP: 0.0318 mm Hg (25 deg C, Mod-Grain method)
: 4.23 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 144
log Kow used: 3.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 743.58 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.63E-006 atm-m3/mole (7.73E-001 Pa-m3/mole)
Group Method: 5.87E-008 atm-m3/mole (5.95E-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: 2.416E-005 atm-m3/mole (2.448E+000 Pa-m3/mole)
VP: 0.0161 mm Hg (source: MPBPVP)
WS: 144 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.11 (KowWin est)
Log Kaw used: -3.506 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8880
Biowin2 (Non-Linear Model) : 0.9519
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5368 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3366 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1958
Biowin6 (MITI Non-Linear Model): 0.1404
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3102
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): 4.24 Pa (0.0318 mm Hg)
Log Koa (Koawin est ): 6.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.08E-007
Octanol/air (Koa) model: 1.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.56E-005
Mackay model : 5.66E-005
Octanol/air (Koa) model: 8.11E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8012 E-12 cm3/molecule-sec
Half-Life = 2.228 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.733 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.11E-005 (Junge-Pankow, Mackay avg)
8.11E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 926.9 L/kg (MCI method)
Log Koc: 2.967 (MCI method)
Koc : 1106 L/kg (Kow method)
Log Koc: 3.044 (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 = 1.720 (BCF = 52.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6468 days (HL = 0.2255 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.16)
log Kow used: 3.11 (estimated)
Volatilization from Water:
Henry LC: 7.63E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 99.65 hours (4.152 days)
Half-Life from Model Lake : 1195 hours (49.77 days)
Removal In Wastewater Treatment:
Total removal: 7.13 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.59 percent
Total to Air: 0.41 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.39 53.5 1000
Water 17.9 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.918 8.1e+003 0
Persistence Time: 1.06e+003 hr