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CAS Number: 104188-11-6
SMILES : CCC=CCC=CCCCO
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 249.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 6.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00334 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.446 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 319.1
log Kow used: 3.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 374.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.23E-005 atm-m3/mole (4.28E+000 Pa-m3/mole)
Group Method: 5.35E-006 atm-m3/mole (5.42E-001 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: 2.124E-006 atm-m3/mole (2.153E-001 Pa-m3/mole)
VP: 0.00334 mm Hg (source: MPBPVP)
WS: 319 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.36 (KowWin est)
Log Kaw used: -2.762 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.122
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9413
Biowin2 (Non-Linear Model) : 0.9777
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3166 (days-weeks )
Biowin4 (Primary Survey Model) : 4.0237 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6866
Biowin6 (MITI Non-Linear Model): 0.7954
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4074
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.433 Pa (0.00325 mm Hg)
Log Koa (Koawin est ): 6.122
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.92E-006
Octanol/air (Koa) model: 3.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00025
Mackay model : 0.000554
Octanol/air (Koa) model: 2.6E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 121.5580 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 136.7580 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.056 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.939 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000402 (Junge-Pankow, Mackay avg)
2.6E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 127.1 L/kg (MCI method)
Log Koc: 2.104 (MCI method)
Koc : 235.6 L/kg (Kow method)
Log Koc: 2.372 (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 = 1.882 (BCF = 76.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1667 days (HL = 0.6812 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.115 (BCF = 130.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.115 (BAF = 130.5)
log Kow used: 3.36 (estimated)
Volatilization from Water:
Henry LC: 4.23E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.46 hours
Half-Life from Model Lake : 305.5 hours (12.73 days)
Removal In Wastewater Treatment:
Total removal: 12.14 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 9.95 percent
Total to Air: 2.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.145 0.705 1000
Water 28.5 208 1000
Soil 71.2 416 1000
Sediment 0.166 1.87e+003 0
Persistence Time: 259 hr