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CAS Number: 532-12-7
SMILES : C1CC=C(N1)c2cccnc2
CHEM : Myosmine
MOL FOR: C9 H10 N2
MOL WT : 146.19
------------------------------ 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) = 1.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 260.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 66.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00618 (Modified Grain method)
VP (Pa, 25 deg C) : 0.824 (Modified Grain method)
Subcooled liquid VP: 0.0151 mm Hg (25 deg C, Mod-Grain method)
: 2.01 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.003e+005
log Kow used: 1.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Vinyl/Allyl Amines
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.18E-009 atm-m3/mole (1.20E-004 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: 1.185E-008 atm-m3/mole (1.201E-003 Pa-m3/mole)
VP: 0.00618 mm Hg (source: MPBPVP)
WS: 1E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.06 (KowWin est)
Log Kaw used: -7.317 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6772
Biowin2 (Non-Linear Model) : 0.5998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6864 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6614 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3555
Biowin6 (MITI Non-Linear Model): 0.1889
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9592
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 8.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 5.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 0.00466
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 123.0609 E-12 cm3/molecule-sec
Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.043 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
0.00466 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 519.9 L/kg (MCI method)
Log Koc: 2.716 (MCI method)
Koc : 44.08 L/kg (Kow method)
Log Koc: 1.644 (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 = 0.365 (BCF = 2.317 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7254 days (HL = 0.1882 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.292 (BCF = 1.957)
Log BAF Arnot-Gobas method (upper trophic) = 0.292 (BAF = 1.957)
log Kow used: 1.06 (estimated)
Volatilization from Water:
Henry LC: 1.18E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.999E+005 hours (2.5E+004 days)
Half-Life from Model Lake : 6.545E+006 hours (2.727E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.89 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.00753 1.02 1000
Water 13.6 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.389 8.1e+003 0
Persistence Time: 1.6e+003 hr