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CAS Number: 337906-36-2
SMILES : COCc1c(ccc(c1)N)N
CHEM :
MOL FOR: C8 H12 N2 O1
MOL WT : 152.20
------------------------------ 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) = -0.61
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 83.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000481 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0641 (Modified Grain method)
Subcooled liquid VP: 0.00176 mm Hg (25 deg C, Mod-Grain method)
: 0.234 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.458e+005
log Kow used: -0.61 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 94273 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Anilines (Unhindered)
Anilines (Hindered)
Anilines (amino-para)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.69E-012 atm-m3/mole (8.81E-007 Pa-m3/mole)
Group Method: 1.07E-012 atm-m3/mole (1.08E-007 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: 3.919E-010 atm-m3/mole (3.971E-005 Pa-m3/mole)
VP: 0.000481 mm Hg (source: MPBPVP)
WS: 2.46E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.61 (KowWin est)
Log Kaw used: -9.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.839
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1398
Biowin2 (Non-Linear Model) : 0.0017
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5843 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4017 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0852
Biowin6 (MITI Non-Linear Model): 0.0152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3500
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): 0.235 Pa (0.00176 mm Hg)
Log Koa (Koawin est ): 8.839
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.28E-005
Octanol/air (Koa) model: 0.000169
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000462
Mackay model : 0.00102
Octanol/air (Koa) model: 0.0134
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 206.5270 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.621 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000742 (Junge-Pankow, Mackay avg)
0.0134 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 25.88 L/kg (MCI method)
Log Koc: 1.413 (MCI method)
Koc : 2.844 L/kg (Kow method)
Log Koc: 0.454 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.4357 days (HL = 0.003667 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8978)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8978)
log Kow used: -0.61 (estimated)
Volatilization from Water:
Henry LC: 1.07E-012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.751E+008 hours (2.813E+007 days)
Half-Life from Model Lake : 7.364E+009 hours (3.068E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.11e-005 1.24 1000
Water 26.9 900 1000
Soil 73 1.8e+003 1000
Sediment 0.0843 8.1e+003 0
Persistence Time: 1.32e+003 hr