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CAS Num: 028217-92-7
SMILES : n(ccnc1CC(CCCC2)C2)c1
CHEM : Pyrazine, (cyclohexylmethyl)-
MOL FOR: C11 H16 N2
MOL WT : 176.26
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.25
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 68.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00344 (Modified Grain method)
VP (Pa, 25 deg C) : 0.458 (Modified Grain method)
Subcooled liquid VP: 0.0089 mm Hg (25 deg C, Mod-Grain method)
: 1.19 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 96.61
log Kow used: 3.25 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1424.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.77E-006 atm-m3/mole (7.88E-001 Pa-m3/mole)
Group Method: 1.12E-008 atm-m3/mole (1.13E-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: 8.258E-006 atm-m3/mole (8.367E-001 Pa-m3/mole)
VP: 0.00344 mm Hg (source: MPBPVP)
WS: 96.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.25 (KowWin est)
Log Kaw used: -3.498 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.748
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7183
Biowin2 (Non-Linear Model) : 0.7470
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7348 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5249 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2678
Biowin6 (MITI Non-Linear Model): 0.2186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1326
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): 1.19 Pa (0.0089 mm Hg)
Log Koa (Koawin est ): 6.748
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-006
Octanol/air (Koa) model: 1.37E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.13E-005
Mackay model : 0.000202
Octanol/air (Koa) model: 0.00011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.3957 E-12 cm3/molecule-sec
Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.355 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000147 (Junge-Pankow, Mackay avg)
0.00011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2320 L/kg (MCI method)
Log Koc: 3.366 (MCI method)
Koc : 1322 L/kg (Kow method)
Log Koc: 3.121 (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 v3.00):
Log BCF from regression-based method = 1.810 (BCF = 64.59 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1438 days (HL = 1.392 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.152 (BCF = 142)
Log BAF Arnot-Gobas method (upper trophic) = 2.152 (BAF = 142.1)
log Kow used: 3.25 (estimated)
Volatilization from Water:
Henry LC: 7.77E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 101.4 hours (4.225 days)
Half-Life from Model Lake : 1217 hours (50.73 days)
Removal In Wastewater Treatment:
Total removal: 8.86 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 8.31 percent
Total to Air: 0.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.732 20.7 1000
Water 17.1 900 1000
Soil 79.9 1.8e+003 1000
Sediment 2.25 8.1e+003 0
Persistence Time: 1.07e+003 hr