SMILES : n(c(c(nc1)CCC2)C2)c1
CHEM : Quinoxaline, 5,6,7,8-tetrahydro-
CAS NUM: 034413-35-9
MOL FOR: C8 H10 N2
MOL WT : 134.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 220.02 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0931 (Modified Grain method)
Subcooled liquid VP: 0.122 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2091
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16884 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.76E-006 atm-m3/mole
Group Method: 3.54E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 7.861E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -3.948 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.848
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7930
Biowin2 (Non-Linear Model) : 0.9053
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7529 (weeks )
Biowin4 (Primary Survey Model) : 3.5171 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2574
Biowin6 (MITI Non-Linear Model): 0.2924
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1616
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 5.848
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 1.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 1.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.8200 E-12 cm3/molecule-sec
Half-Life = 1.838 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.053 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 199.2
Log Koc: 2.299
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.767 (BCF = 5.842)
log Kow used: 1.90 (estimated)
Volatilization from Water:
Henry LC: 2.76E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 372 hours (15.5 days)
Half-Life from Model Lake : 2791 hours (116.3 days)
Removal In Wastewater Treatment:
Total removal: 2.32 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 percent
Total to Air: 0.16 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.04 44.1 1000
Water 32.1 360 1000
Soil 64.7 720 1000
Sediment 0.102 3.24e+003 0
Persistence Time: 427 hr