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CAS Number: 2384-86-3
SMILES : C(#CCCCCC)CCC
CHEM : 4-DECYNE
MOL FOR: C10 H18
MOL WT : 138.26
------------------------------ 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) = 4.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.52 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 202 (Mean VP of Antoine & Grain methods)
MP (exp database): -73 deg C
BP (exp database): 177 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.301
log Kow used: 4.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9.1072 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.89E-002 atm-m3/mole (5.96E+003 Pa-m3/mole)
Group Method: 7.73E-002 atm-m3/mole (7.84E+003 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: 8.377E-002 atm-m3/mole (8.488E+003 Pa-m3/mole)
VP: 1.52 mm Hg (source: MPBPVP)
WS: 3.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.54 (KowWin est)
Log Kaw used: 0.382 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.158
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7902
Biowin2 (Non-Linear Model) : 0.9473
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1920 (weeks )
Biowin4 (Primary Survey Model) : 3.9173 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5982
Biowin6 (MITI Non-Linear Model): 0.7596
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5152
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.6944
BioHC Half-Life (days) : 4.9477
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 185 Pa (1.39 mm Hg)
Log Koa (Koawin est ): 4.158
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-008
Octanol/air (Koa) model: 3.53E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.85E-007
Mackay model : 1.29E-006
Octanol/air (Koa) model: 2.83E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.7559 E-12 cm3/molecule-sec
Half-Life = 0.308 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.693 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):
9.4E-007 (Junge-Pankow, Mackay avg)
2.83E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1451 L/kg (MCI method)
Log Koc: 3.162 (MCI method)
Koc : 8707 L/kg (Kow method)
Log Koc: 3.940 (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 = 2.661 (BCF = 457.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1723 days (HL = 1.487 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.724 (BCF = 529.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.726 (BAF = 531.5)
log Kow used: 4.54 (estimated)
Volatilization from Water:
Henry LC: 0.0773 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.209 hours
Half-Life from Model Lake : 111.8 hours (4.658 days)
Removal In Wastewater Treatment (recommended maximum 95%):
Total removal: 97.67 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 35.99 percent
Total to Air: 61.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.12 7.38 1000
Water 58 360 1000
Soil 32.1 720 1000
Sediment 2.84 3.24e+003 0
Persistence Time: 106 hr