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CAS Number: 20237-34-7
SMILES : C=CC=CCC
CHEM : trans-1,3-Hexadiene
MOL FOR: C6 H10
MOL WT : 82.15
------------------------------ 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) = 2.94
Log Kow (Exper. database match) = 3.16
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 77.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 126 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.68E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -102.4 deg C
BP (exp database): 73.2 deg C
VP (exp database): 1.29E+02 mm Hg (1.72E+004 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 75.32
log Kow used: 3.16 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 540.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-001 atm-m3/mole (1.64E+004 Pa-m3/mole)
Group Method: 1.17E-001 atm-m3/mole (1.19E+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: 1.808E-001 atm-m3/mole (1.832E+004 Pa-m3/mole)
VP: 126 mm Hg (source: MPBPVP)
WS: 75.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.16 (exp database)
Log Kaw used: 0.821 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.339
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8169
Biowin2 (Non-Linear Model) : 0.9755
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3160 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9983 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5485
Biowin6 (MITI Non-Linear Model): 0.6782
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0972
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.4261
BioHC Half-Life (days) : 2.6674
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.72E+004 Pa (129 mm Hg)
Log Koa (Koawin est ): 2.339
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.74E-010
Octanol/air (Koa) model: 5.36E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.3E-009
Mackay model : 1.4E-008
Octanol/air (Koa) model: 4.29E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 106.1013 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.210 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.260000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.229 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.01E-008 (Junge-Pankow, Mackay avg)
4.29E-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 : 552.3 L/kg (Kow method)
Log Koc: 2.742 (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 = 1.752 (BCF = 56.49 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0211 days (HL = 1.05 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.055 (BCF = 113.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.055 (BAF = 113.5)
log Kow used: 3.16 (expkow database)
Volatilization from Water:
Henry LC: 0.117 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 0.9294 hours (55.77 min)
Half-Life from Model Lake : 86.14 hours (3.589 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.88 percent
Total biodegradation: 0.03 percent
Total sludge adsorption: 3.55 percent
Total to Air: 94.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.26 1.59 1000
Water 90.6 208 1000
Soil 5.63 416 1000
Sediment 0.538 1.87e+003 0
Persistence Time: 53.9 hr