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CAS Number: 34124-14-6
SMILES : Nc1c(CCc2c(N)cccc2)cccc1
CHEM :
MOL FOR: C14 H16 N2
MOL WT : 212.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 2.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 135.42 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.08E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000277 (Modified Grain method)
Subcooled liquid VP: 2.68E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00357 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 124.8
log Kow used: 2.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 25.663 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.96E-011 atm-m3/mole (8.06E-006 Pa-m3/mole)
Group Method: 3.08E-011 atm-m3/mole (3.12E-006 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: 4.656E-009 atm-m3/mole (4.717E-004 Pa-m3/mole)
VP: 2.08E-006 mm Hg (source: MPBPVP)
WS: 125 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.91 (KowWin est)
Log Kaw used: -8.488 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.398
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2883
Biowin2 (Non-Linear Model) : 0.0650
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3104 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1876 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.2805
Biowin6 (MITI Non-Linear Model): 0.0048
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7266
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): 0.00357 Pa (2.68E-005 mm Hg)
Log Koa (Koawin est ): 11.398
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00084
Octanol/air (Koa) model: 0.0614
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0294
Mackay model : 0.0629
Octanol/air (Koa) model: 0.831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 202.2976 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.634 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0462 (Junge-Pankow, Mackay avg)
0.831 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4034 L/kg (MCI method)
Log Koc: 3.606 (MCI method)
Koc : 310.1 L/kg (Kow method)
Log Koc: 2.491 (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 = 1.584 (BCF = 38.36 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8078 days (HL = 0.1557 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.555 (BCF = 35.93)
Log BAF Arnot-Gobas method (upper trophic) = 1.555 (BAF = 35.93)
log Kow used: 2.91 (estimated)
Volatilization from Water:
Henry LC: 3.08E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.77E+007 hours (1.154E+006 days)
Half-Life from Model Lake : 3.022E+008 hours (1.259E+007 days)
Removal In Wastewater Treatment:
Total removal: 4.99 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.88 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 0.000229 1.27 1000
Water 11 900 1000
Soil 86.5 1.8e+003 1000
Sediment 2.55 8.1e+003 0
Persistence Time: 1.88e+003 hr