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CAS Number: 13269-52-8
SMILES : CCC=CCC
CHEM : trans-3-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) = 3.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 79.21 (Adapted Stein & Brown method)
Melting Pt (deg C): -94.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 160 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.13E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -115.4 deg C
BP (exp database): 67.1 deg C
VP (exp database): 1.65E+02 mm Hg (2.20E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 88.53
log Kow used: 3.07 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.183 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-001 atm-m3/mole (4.29E+004 Pa-m3/mole)
Group Method: 4.45E-001 atm-m3/mole (4.51E+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: 2.001E-001 atm-m3/mole (2.028E+004 Pa-m3/mole)
VP: 160 mm Hg (source: MPBPVP)
WS: 88.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.07 (KowWin est)
Log Kaw used: 1.238 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 1.832
Log Koa (experimental database): None
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) : 0.5738
Biowin6 (MITI Non-Linear Model): 0.7409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2641
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4155
BioHC Half-Life (days) : 2.6033
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 2.2E+004 Pa (165 mm Hg)
Log Koa (Koawin est ): 1.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.36E-010
Octanol/air (Koa) model: 1.67E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.93E-009
Mackay model : 1.09E-008
Octanol/air (Koa) model: 1.33E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.6026 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 66.2026 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.190 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.92E-009 (Junge-Pankow, Mackay avg)
1.33E-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 : 461.4 L/kg (Kow method)
Log Koc: 2.664 (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 = 1.695 (BCF = 49.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0380 days (HL = 0.9162 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.975 (BCF = 94.34)
Log BAF Arnot-Gobas method (upper trophic) = 1.975 (BAF = 94.34)
log Kow used: 3.07 (estimated)
Volatilization from Water:
Henry LC: 0.423 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 0.9374 hours (56.24 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: 2.91 percent
Total to Air: 96.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.69 1.25 1000
Water 94.2 208 1000
Soil 2.56 416 1000
Sediment 0.56 1.87e+003 0
Persistence Time: 51.8 hr