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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

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