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CAS Number: 628-16-0
SMILES : C(#C)CCC#C
CHEM : 1,5-Hexadiyne
MOL FOR: C6 H6
MOL WT : 78.11
------------------------------ 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) = 1.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 88.91 (Adapted Stein & Brown method)
Melting Pt (deg C): -41.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 76.1 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.01E+004 (Mean VP of Antoine & Grain methods)
MP (exp database): -6 deg C
BP (exp database): 86 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1239
log Kow used: 1.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 863.36 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.65E-003 atm-m3/mole (4.72E+002 Pa-m3/mole)
Group Method: 1.12E-003 atm-m3/mole (1.13E+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: 6.313E-003 atm-m3/mole (6.396E+002 Pa-m3/mole)
VP: 76.1 mm Hg (source: MPBPVP)
WS: 1.24E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.74 (KowWin est)
Log Kaw used: -0.721 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.461
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7104
Biowin2 (Non-Linear Model) : 0.8698
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0265 (weeks )
Biowin4 (Primary Survey Model) : 3.7350 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5786
Biowin6 (MITI Non-Linear Model): 0.7558
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8881
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6226
BioHC Half-Life (days) : 4.1933
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.79E+003 Pa (73.4 mm Hg)
Log Koa (Koawin est ): 2.461
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.07E-010
Octanol/air (Koa) model: 7.1E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.11E-008
Mackay model : 2.45E-008
Octanol/air (Koa) model: 5.68E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 16.2976 E-12 cm3/molecule-sec
Half-Life = 0.656 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.875 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.006000 E-17 cm3/molecule-sec
Half-Life = 191.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.78E-008 (Junge-Pankow, Mackay avg)
5.68E-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 : 32.34 L/kg (Kow method)
Log Koc: 1.510 (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 = 0.818 (BCF = 6.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1528 days (HL = 0.07035 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.674 (BCF = 4.721)
Log BAF Arnot-Gobas method (upper trophic) = 0.674 (BAF = 4.721)
log Kow used: 1.74 (estimated)
Volatilization from Water:
Henry LC: 0.00112 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.364 hours
Half-Life from Model Lake : 88.99 hours (3.708 days)
Removal In Wastewater Treatment:
Total removal: 33.06 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.46 percent
Total to Air: 31.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.48 15.7 1000
Water 31.1 360 1000
Soil 63.2 720 1000
Sediment 0.219 3.24e+003 0
Persistence Time: 223 hr