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CAS Number: 55406-53-6
SMILES : O=C(OCC#CI)NCCCC
CHEM : Carbamic acid, butyl-, 3-iodo-2-propynyl ester
MOL FOR: C8 H12 I1 N1 O2
MOL WT : 281.09
------------------------------ 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) = 2.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 300.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 87.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000462 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0616 (Modified Grain method)
Subcooled liquid VP: 0.00186 mm Hg (25 deg C, Mod-Grain method)
: 0.248 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 126.6
log Kow used: 2.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 436.87 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Halides
Propargyl Halide
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.93E-009 atm-m3/mole (9.05E-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: 1.350E-006 atm-m3/mole (1.368E-001 Pa-m3/mole)
VP: 0.000462 mm Hg (source: MPBPVP)
WS: 127 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.45 (KowWin est)
Log Kaw used: -6.438 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.888
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8017
Biowin2 (Non-Linear Model) : 0.8665
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8296 (weeks )
Biowin4 (Primary Survey Model) : 3.9049 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.0305
Biowin6 (MITI Non-Linear Model): 0.0313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5427
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): 0.248 Pa (0.00186 mm Hg)
Log Koa (Koawin est ): 8.888
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.21E-005
Octanol/air (Koa) model: 0.00019
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000437
Mackay model : 0.000967
Octanol/air (Koa) model: 0.0149
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.5485 E-12 cm3/molecule-sec
Half-Life = 0.419 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.024 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.000420 E-17 cm3/molecule-sec
Half-Life = 2728.568 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000702 (Junge-Pankow, Mackay avg)
0.0149 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 284.9 L/kg (MCI method)
Log Koc: 2.455 (MCI method)
Koc : 150 L/kg (Kow method)
Log Koc: 2.176 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.407E+001 L/mol-sec
Kb Half-Life at pH 8: 13.680 hours
Kb Half-Life at pH 7: 5.700 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.286 (BCF = 19.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9042 days (HL = 0.01247 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.642 (BCF = 4.388)
Log BAF Arnot-Gobas method (upper trophic) = 0.642 (BAF = 4.388)
log Kow used: 2.45 (estimated)
Volatilization from Water:
Henry LC: 8.93E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.099E+005 hours (4580 days)
Half-Life from Model Lake : 1.199E+006 hours (4.997E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.96 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 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 0.134 10 1000
Water 18.5 360 1000
Soil 81.1 720 1000
Sediment 0.231 3.24e+003 0
Persistence Time: 700 hr