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CAS Number: 629-74-3
SMILES : C(#C)CCCCCCCCCCCCCC
CHEM : 1-Hexadecyne
MOL FOR: C16 H30
MOL WT : 222.42
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 7.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 282.65 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00801 (Modified Grain method)
VP (Pa, 25 deg C) : 1.07 (Modified Grain method)
MP (exp database): 15 deg C
BP (exp database): 284 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.004405
log Kow used: 7.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0053457 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.39E-001 atm-m3/mole (6.48E+004 Pa-m3/mole)
Group Method: 1.38E+000 atm-m3/mole (1.39E+005 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: 5.322E-001 atm-m3/mole (5.392E+004 Pa-m3/mole)
VP: 0.00801 mm Hg (source: MPBPVP)
WS: 0.00441 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.43 (KowWin est)
Log Kaw used: 1.417 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.013
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7501
Biowin2 (Non-Linear Model) : 0.8448
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0060 (weeks )
Biowin4 (Primary Survey Model) : 3.7959 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6933
Biowin6 (MITI Non-Linear Model): 0.8465
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7767
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.2561
BioHC Half-Life (days) : 18.0341
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 1.07 Pa (0.00801 mm Hg)
Log Koa (Koawin est ): 6.013
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-006
Octanol/air (Koa) model: 2.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000101
Mackay model : 0.000225
Octanol/air (Koa) model: 2.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.0085 E-12 cm3/molecule-sec
Half-Life = 0.428 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.132 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000163 (Junge-Pankow, Mackay avg)
2.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.315E+004 L/kg (MCI method)
Log Koc: 4.725 (MCI method)
Koc : 2.806E+006 L/kg (Kow method)
Log Koc: 6.448 (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 v3.00):
Log BCF from regression-based method = 3.318 (BCF = 2080 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7690 days (HL = 5.875 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.550 (BCF = 354.6)
Log BAF Arnot-Gobas method (upper trophic) = 3.955 (BAF = 9022)
log Kow used: 7.43 (estimated)
Volatilization from Water:
Henry LC: 1.38 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.522 hours
Half-Life from Model Lake : 141.7 hours (5.903 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 96.91 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 76.94 percent
Total to Air: 19.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.33 10.3 1000
Water 39.5 360 1000
Soil 30.4 720 1000
Sediment 25.7 3.24e+003 0
Persistence Time: 205 hr