7-Iodo-1-heptene C7H13I structure

C7H13I structure
Molecular Formula C7H13I
Average mass 224.083 Da
Density 1.4±0.1 g/cm3
Boiling Point 192.6±19.0 °C at 760 mmHg
Flash Point 66.5±15.8 °C
Molar Refractivity 47.2±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 31.3±3.0 dyne/cm
Molar Volume 158.0±3.0 cm3

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 192.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.1±3.0 kJ/mol
Flash Point: 66.5±15.8 °C
Index of Refraction: 1.509
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 344.76
ACD/KOC (pH 5.5): 2280.11
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.76
ACD/KOC (pH 7.4): 2280.11
Polar Surface Area: 0 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 158.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 198.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -23.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.56 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.709
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.8565 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.24E-002 atm-m3/mole
Group Method: 1.31E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.892E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -0.038 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.438
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6409
Biowin2 (Non-Linear Model) : 0.4568
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7040 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5244 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3111
Biowin6 (MITI Non-Linear Model): 0.1531
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7455
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): 68.5 Pa (0.514 mm Hg)
Log Koa (Koawin est ): 4.438
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.38E-008 
Octanol/air (Koa) model: 6.73E-009 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.58E-006 
Mackay model : 3.5E-006 
Octanol/air (Koa) model: 5.38E-007 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 31.4122 E-12 cm3/molecule-sec
Half-Life = 0.341 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.086 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi): 2.54E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 506.7
Log Koc: 2.705 
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.689 (BCF = 488.5)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 0.0131 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.594 hours
Half-Life from Model Lake : 142.9 hours (5.955 days)
Removal In Wastewater Treatment:
Total removal: 88.45 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 34.66 percent
Total to Air: 53.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.751 6.02 1000 
Water 11.5 900 1000 
Soil 80.9 1.8e+003 1000 
Sediment 6.86 8.1e+003 0 
Persistence Time: 685 hr

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