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CAS Number: 592-41-6
SMILES : C(=C)CCCC
CHEM : 1-Hexene
MOL FOR: C6 H12
MOL WT : 84.16
------------------------------ 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) = 3.15
Log Kow (Exper. database match) = 3.39
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 69.66 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.26 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 184 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.46E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -139.7 deg C
BP (exp database): 63.4 deg C
VP (exp database): 1.84E+02 mm Hg (2.45E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 47.46
log Kow used: 3.39 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 35.164 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.59E-001 atm-m3/mole (3.63E+004 Pa-m3/mole)
Group Method: 5.35E-001 atm-m3/mole (5.42E+004 Pa-m3/mole)
Exper Database: 4.12E-01 atm-m3/mole (4.17E+004 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: 4.293E-001 atm-m3/mole (4.350E+004 Pa-m3/mole)
VP: 184 mm Hg (source: MPBPVP)
WS: 47.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.39 (exp database)
Log Kaw used: 1.226 (exp database)
Log Koa (KOAWIN v1.10 estimate): 2.164
Log Koa (experimental database): 2.410
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8159
Biowin2 (Non-Linear Model) : 0.9748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3115 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9954 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6290
Biowin6 (MITI Non-Linear Model): 0.8160
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2962
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.5722
BioHC Half-Life (days) : 3.7340
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.45E+004 Pa (184 mm Hg)
Log Koa (Exp database): 2.410
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-010
Octanol/air (Koa) model: 6.31E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.42E-009
Mackay model : 9.78E-009
Octanol/air (Koa) model: 5.05E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1780 E-12 cm3/molecule-sec
Half-Life = 0.354 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.253 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):
7.1E-009 (Junge-Pankow, Mackay avg)
5.05E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 131.5 L/kg (MCI method)
Log Koc: 2.119 (MCI method)
Koc : 874.5 L/kg (Kow method)
Log Koc: 2.942 (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 = 1.904 (BCF = 80.12 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0627 days (HL = 0.8656 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.180 (BCF = 151.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.180 (BAF = 151.2)
log Kow used: 3.39 (expkow database)
Volatilization from Water:
Henry LC: 0.412 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 0.9374 hours (56.25 min)
Half-Life from Model Lake : 87.15 hours (3.631 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 99.40 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 5.56 percent
Total to Air: 93.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.97 5.3 1000
Water 87.1 208 1000
Soil 2.4 416 1000
Sediment 0.518 1.87e+003 0
Persistence Time: 56 hr