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CAS Number: 931-49-7
SMILES : C#CC1=CCCCC1
CHEM : Cyclohexene, 1-ethynyl-
MOL FOR: C8 H10
MOL WT : 106.17
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 145.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 830 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 57
log Kow used: 3.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 453.74 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.69E-002 atm-m3/mole (3.73E+003 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.527E-002 atm-m3/mole (1.547E+003 Pa-m3/mole)
VP: 6.23 mm Hg (source: MPBPVP)
WS: 57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.23 (KowWin est)
Log Kaw used: 0.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6970
Biowin2 (Non-Linear Model) : 0.8177
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9646 (weeks )
Biowin4 (Primary Survey Model) : 3.6946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4814
Biowin6 (MITI Non-Linear Model): 0.6071
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2825
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.8382
BioHC Half-Life (days) : 6.8897
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 764 Pa (5.73 mm Hg)
Log Koa (Koawin est ): 3.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.93E-009
Octanol/air (Koa) model: 2.76E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.42E-007
Mackay model : 3.14E-007
Octanol/air (Koa) model: 2.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.0437 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.035 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.718 Hrs
Fraction sorbed to airborne particulates (phi):
2.28E-007 (Junge-Pankow, Mackay avg)
2.21E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.1 L/kg (MCI method)
Log Koc: 2.649 (MCI method)
Koc : 635.2 L/kg (Kow method)
Log Koc: 2.803 (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 = 1.796 (BCF = 62.58 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3336 days (HL = 0.4639 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.966 (BCF = 92.58)
Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.58)
log Kow used: 3.23 (estimated)
Volatilization from Water:
Henry LC: 0.0369 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.068 hours
Half-Life from Model Lake : 98.05 hours (4.085 days)
Removal In Wastewater Treatment:
Total removal: 93.65 percent
Total biodegradation: 0.04 percent
Total sludge adsorption: 4.28 percent
Total to Air: 89.34 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.71 1.33 1000
Water 70.4 360 1000
Soil 26.6 720 1000
Sediment 1.26 3.24e+003 0
Persistence Time: 87.6 hr