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CAS Number: 19846-22-1
SMILES : Cc1cnc(c(n1)OC)C
CHEM :
MOL FOR: C7 H10 N2 O1
MOL WT : 138.17
------------------------------ 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) = 2.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 210.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 34.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.163 (Modified Grain method)
VP (Pa, 25 deg C) : 21.7 (Modified Grain method)
Subcooled liquid VP: 0.2 mm Hg (25 deg C, Mod-Grain method)
: 26.6 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1633
log Kow used: 2.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39228 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.92E-006 atm-m3/mole (1.94E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.815E-005 atm-m3/mole (1.839E+000 Pa-m3/mole)
VP: 0.163 mm Hg (source: MPBPVP)
WS: 1.63E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.01 (KowWin est)
Log Kaw used: -4.105 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.115
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9230
Biowin2 (Non-Linear Model) : 0.9884
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6860 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5885 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5879
Biowin6 (MITI Non-Linear Model): 0.6487
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0956
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): 26.7 Pa (0.2 mm Hg)
Log Koa (Koawin est ): 6.115
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.12E-007
Octanol/air (Koa) model: 3.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.06E-006
Mackay model : 9E-006
Octanol/air (Koa) model: 2.56E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.2192 E-12 cm3/molecule-sec
Half-Life = 1.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.922 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.53E-006 (Junge-Pankow, Mackay avg)
2.56E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 62.14 L/kg (MCI method)
Log Koc: 1.793 (MCI method)
Koc : 309.9 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 = 0.994 (BCF = 9.863 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6494 days (HL = 0.2242 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.993 (BCF = 9.844)
Log BAF Arnot-Gobas method (upper trophic) = 0.993 (BAF = 9.844)
log Kow used: 2.01 (estimated)
Volatilization from Water:
Henry LC: 1.92E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 359.6 hours (14.99 days)
Half-Life from Model Lake : 4022 hours (167.6 days)
Removal In Wastewater Treatment:
Total removal: 2.36 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.16 percent
Total to Air: 0.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.12 27.8 1000
Water 27.3 900 1000
Soil 71.4 1.8e+003 1000
Sediment 0.133 8.1e+003 0
Persistence Time: 871 hr