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CAS Number: 189278-12-4
SMILES : CCCN1C(=O)c2c(ccc(c2)I)N=C1OCCC
CHEM :
MOL FOR: C14 H17 I1 N2 O2
MOL WT : 372.21
------------------------------ 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) = 3.86
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 437.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 183.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.18E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.91E-006 (Modified Grain method)
Subcooled liquid VP: 9.84E-007 mm Hg (25 deg C, Mod-Grain method)
: 0.000131 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.3
log Kow used: 3.86 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 45.983 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.76E-012 atm-m3/mole (6.85E-007 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: 4.642E-009 atm-m3/mole (4.703E-004 Pa-m3/mole)
VP: 2.18E-008 mm Hg (source: MPBPVP)
WS: 2.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.86 (KowWin est)
Log Kaw used: -9.559 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.419
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0219
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2775 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3891 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4294
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0733
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): 0.000131 Pa (9.84E-007 mm Hg)
Log Koa (Koawin est ): 13.419
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0229
Octanol/air (Koa) model: 6.44
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.452
Mackay model : 0.647
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.0648 E-12 cm3/molecule-sec
Half-Life = 0.334 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.003 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.549 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 300.2 L/kg (MCI method)
Log Koc: 2.477 (MCI method)
Koc : 497.4 L/kg (Kow method)
Log Koc: 2.697 (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 = 2.213 (BCF = 163.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2309 days (HL = 0.5876 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.273 (BCF = 187.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.273 (BAF = 187.3)
log Kow used: 3.86 (estimated)
Volatilization from Water:
Henry LC: 6.76E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.671E+008 hours (6.962E+006 days)
Half-Life from Model Lake : 1.823E+009 hours (7.595E+007 days)
Removal In Wastewater Treatment:
Total removal: 24.11 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 23.83 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 0.000111 8.01 1000
Water 13.4 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.228 8.1e+003 0
Persistence Time: 1.75e+003 hr