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CAS Num: 000644-98-4
SMILES : n1c(C(C)C)cccc1
CHEM :
MOL FOR: C8 H11 N1
MOL WT : 121.18
------------------------------ 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) = 2.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 167.13 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.1E+005 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.13E+007 (Mean VP of Antoine & Grain methods)
MP (exp database): -141 deg C
BP (exp database): -159.8 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.327e+004
log Kow used: 2.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15985 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-005 atm-m3/mole (1.39E+000 Pa-m3/mole)
Group Method: 1.77E-005 atm-m3/mole (1.80E+000 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: 5.208E-003 atm-m3/mole (5.277E+002 Pa-m3/mole)
VP: 6.1E+005 mm Hg (source: MPBPVP)
WS: 2.33E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.26 (KowWin est)
Log Kaw used: -3.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.512
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5900
Biowin2 (Non-Linear Model) : 0.5565
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6424 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5856 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3421
Biowin6 (MITI Non-Linear Model): 0.3428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8549
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): 1.19E+008 Pa (8.93E+005 mm Hg)
Log Koa (Koawin est ): 5.512
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.52E-014
Octanol/air (Koa) model: 7.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.1E-013
Mackay model : 2.02E-012
Octanol/air (Koa) model: 6.38E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.1524 E-12 cm3/molecule-sec
Half-Life = 3.393 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 40.716 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.46E-012 (Junge-Pankow, Mackay avg)
6.38E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 343.3 L/kg (MCI method)
Log Koc: 2.536 (MCI method)
Koc : 224.7 L/kg (Kow method)
Log Koc: 2.352 (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 = 1.158 (BCF = 14.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7843 days (HL = 0.1643 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.162 (BCF = 14.52)
Log BAF Arnot-Gobas method (upper trophic) = 1.162 (BAF = 14.52)
log Kow used: 2.26 (estimated)
Volatilization from Water:
Henry LC: 1.77E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 37.54 hours (1.564 days)
Half-Life from Model Lake : 501.8 hours (20.91 days)
Removal In Wastewater Treatment:
Total removal: 3.52 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.45 percent
Total to Air: 0.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.97 81.4 1000
Water 18.9 900 1000
Soil 78.7 1.8e+003 1000
Sediment 0.363 8.1e+003 0
Persistence Time: 997 hr