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CAS Number: 74962-98-4
SMILES : CCCCCCCCCCC=CCO
CHEM :
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ 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) = 5.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.46 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000191 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0254 (Modified Grain method)
Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)
: 0.0273 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.083
log Kow used: 5.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.3361 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.12E-004 atm-m3/mole (1.14E+001 Pa-m3/mole)
Group Method: 1.31E-004 atm-m3/mole (1.33E+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: 7.038E-006 atm-m3/mole (7.131E-001 Pa-m3/mole)
VP: 0.000191 mm Hg (source: MPBPVP)
WS: 7.08 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.05 (KowWin est)
Log Kaw used: -2.339 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.389
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9203
Biowin2 (Non-Linear Model) : 0.9591
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2191 (weeks )
Biowin4 (Primary Survey Model) : 3.9601 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7901
Biowin6 (MITI Non-Linear Model): 0.8980
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6844
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): 0.0273 Pa (0.000205 mm Hg)
Log Koa (Koawin est ): 7.389
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00011
Octanol/air (Koa) model: 6.01E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00395
Mackay model : 0.0087
Octanol/air (Koa) model: 0.000481
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.1653 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.7653 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.779 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00633 (Junge-Pankow, Mackay avg)
0.000481 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 769.6 L/kg (MCI method)
Log Koc: 2.886 (MCI method)
Koc : 2028 L/kg (Kow method)
Log Koc: 3.307 (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 = 1.622 (BCF = 41.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1623 days (HL = 1.453 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.754 (BCF = 567.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.759 (BAF = 574.4)
log Kow used: 5.05 (estimated)
Volatilization from Water:
Henry LC: 0.000112 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.799 hours
Half-Life from Model Lake : 214.1 hours (8.92 days)
Removal In Wastewater Treatment:
Total removal: 79.58 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 78.01 percent
Total to Air: 0.89 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 1.33 1000
Water 21.3 360 1000
Soil 77.9 720 1000
Sediment 0.599 3.24e+003 0
Persistence Time: 427 hr