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CAS Number: 52517-54-1
SMILES : CC2CCCc1nccnc12
CHEM : 5-methyl-5,6,7,8-tetrahydroquinoxaline
MOL FOR: C9 H12 N2
MOL WT : 148.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 45.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0406 (Modified Grain method)
VP (Pa, 25 deg C) : 5.41 (Modified Grain method)
Subcooled liquid VP: 0.0625 mm Hg (25 deg C, Mod-Grain method)
: 8.33 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 803.1
log Kow used: 2.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5645.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.67E-006 atm-m3/mole (3.72E-001 Pa-m3/mole)
Group Method: 4.88E-009 atm-m3/mole (4.95E-004 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: 9.859E-006 atm-m3/mole (9.989E-001 Pa-m3/mole)
VP: 0.0406 mm Hg (source: MPBPVP)
WS: 803 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.32 (KowWin est)
Log Kaw used: -3.824 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.144
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7863
Biowin2 (Non-Linear Model) : 0.8868
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7219 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4968 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2621
Biowin6 (MITI Non-Linear Model): 0.2927
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1225
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): 8.33 Pa (0.0625 mm Hg)
Log Koa (Koawin est ): 6.144
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.6E-007
Octanol/air (Koa) model: 3.42E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.3E-005
Mackay model : 2.88E-005
Octanol/air (Koa) model: 2.74E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 7.2161 E-12 cm3/molecule-sec
Half-Life = 1.482 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 17.787 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.09E-005 (Junge-Pankow, Mackay avg)
2.74E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 640.4 L/kg (MCI method)
Log Koc: 2.806 (MCI method)
Koc : 404.4 L/kg (Kow method)
Log Koc: 2.607 (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 = 1.199 (BCF = 15.82 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6066 days (HL = 0.2474 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.255 (BCF = 17.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.255 (BAF = 17.99)
log Kow used: 2.32 (estimated)
Volatilization from Water:
Henry LC: 3.67E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 195.5 hours (8.144 days)
Half-Life from Model Lake : 2234 hours (93.1 days)
Removal In Wastewater Treatment:
Total removal: 2.88 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.57 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.06 35.6 1000
Water 18.5 900 1000
Soil 79.8 1.8e+003 1000
Sediment 0.654 8.1e+003 0
Persistence Time: 1.05e+003 hr