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CAS Number: 75-30-9
SMILES : C(C)(C)I
CHEM : Propane, 2-iodo-
MOL FOR: C3 H7 I1
MOL WT : 169.99
------------------------------ 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) = 2.50
Log Kow (Exper. database match) = 2.89
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 98.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -81.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 66.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.81E+003 (Mean VP of Antoine & Grain methods)
MP (exp database): -90 deg C
BP (exp database): 89.5 deg C
VP (exp database): 4.31E+01 mm Hg (5.75E+003 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 209.3
log Kow used: 2.89 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 1400 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1703.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.69E-003 atm-m3/mole (9.82E+002 Pa-m3/mole)
Group Method: 1.14E-002 atm-m3/mole (1.16E+003 Pa-m3/mole)
Exper Database: 6.89E-03 atm-m3/mole (6.98E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.064E-002 atm-m3/mole (7.157E+003 Pa-m3/mole)
VP: 66.1 mm Hg (source: MPBPVP)
WS: 209 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (exp database)
Log Kaw used: -0.550 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.440
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6666
Biowin2 (Non-Linear Model) : 0.6445
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8235 (weeks )
Biowin4 (Primary Survey Model) : 3.6025 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1566
Biowin6 (MITI Non-Linear Model): 0.0800
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5111
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): 5.75E+003 Pa (43.1 mm Hg)
Log Koa (Koawin est ): 3.440
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.22E-010
Octanol/air (Koa) model: 6.76E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.89E-008
Mackay model : 4.18E-008
Octanol/air (Koa) model: 5.41E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 1.1724 E-12 cm3/molecule-sec
Half-Life = 9.123 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 109.482 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.03E-008 (Junge-Pankow, Mackay avg)
5.41E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.82 L/kg (MCI method)
Log Koc: 1.503 (MCI method)
Koc : 322 L/kg (Kow method)
Log Koc: 2.508 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.212E-009 L/mol-sec
Kb Half-Life at pH 8: 9.931E+006 years
Kb Half-Life at pH 7: 9.931E+007 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.574 (BCF = 37.48 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7858 days (HL = 0.1638 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.561 (BCF = 36.37)
Log BAF Arnot-Gobas method (upper trophic) = 1.561 (BAF = 36.37)
log Kow used: 2.89 (expkow database)
Volatilization from Water:
Henry LC: 0.00689 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 1.441 hours
Half-Life from Model Lake : 125 hours (5.21 days)
Removal In Wastewater Treatment:
Total removal: 73.61 percent
Total biodegradation: 0.05 percent
Total sludge adsorption: 2.77 percent
Total to Air: 70.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 44.5 219 1000
Water 46.1 360 1000
Soil 9.28 720 1000
Sediment 0.145 3.24e+003 0
Persistence Time: 137 hr