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CAS Number: 21034-17-3
SMILES : Cc1coc(n1(I)C)C=CNc2ccccc2
CHEM :
MOL FOR: C13 H15 I1 N2 O1
MOL WT : 342.18
------------------------------ 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) = -1.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 374.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 129.28 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.12E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000417 (Modified Grain method)
Subcooled liquid VP: 3.45E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0046 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.197e+005
log Kow used: -1.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.01E-014 atm-m3/mole (1.02E-009 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: 4.394E-012 atm-m3/mole (4.452E-007 Pa-m3/mole)
VP: 3.12E-006 mm Hg (source: MPBPVP)
WS: 3.2E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.95 (KowWin est)
Log Kaw used: -12.384 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5337
Biowin2 (Non-Linear Model) : 0.2008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2552 (weeks-months)
Biowin4 (Primary Survey Model) : 3.1820 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.3600
Biowin6 (MITI Non-Linear Model): 0.0006
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3945
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): 0.0046 Pa (3.45E-005 mm Hg)
Log Koa (Koawin est ): 10.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000652
Octanol/air (Koa) model: 0.00667
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.023
Mackay model : 0.0496
Octanol/air (Koa) model: 0.348
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.1047 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 113.6647 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.176 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.129 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.0363 (Junge-Pankow, Mackay avg)
0.348 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.228E+004 L/kg (MCI method)
Log Koc: 4.089 (MCI method)
Koc : 0.6355 L/kg (Kow method)
Log Koc: -0.197 (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) = -2.2019 days (HL = 0.006283 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8932)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8932)
log Kow used: -1.95 (estimated)
Volatilization from Water:
Henry LC: 1.01E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.072E+011 hours (4.468E+009 days)
Half-Life from Model Lake : 1.17E+012 hours (4.874E+010 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 7.14e-008 2.16 1000
Water 10.1 900 1000
Soil 82.8 1.8e+003 1000
Sediment 7.17 8.1e+003 0
Persistence Time: 1.98e+003 hr