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CAS Number: 51937-00-9
SMILES : OCCCCCCCCC=CCC=CC
CHEM : 9,12-Tetradecadien-1-ol, (Z,E)-
MOL FOR: C14 H26 O1
MOL WT : 210.36
------------------------------ 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) = 5.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.84E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00645 (Modified Grain method)
Subcooled liquid VP: 6.07E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00809 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.569
log Kow used: 5.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6356 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-004 atm-m3/mole (1.33E+001 Pa-m3/mole)
Group Method: 1.77E-005 atm-m3/mole (1.80E+000 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: 3.754E-006 atm-m3/mole (3.803E-001 Pa-m3/mole)
VP: 4.84E-005 mm Hg (source: MPBPVP)
WS: 3.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.32 (KowWin est)
Log Kaw used: -2.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.591
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9146
Biowin2 (Non-Linear Model) : 0.9518
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1926 (weeks )
Biowin4 (Primary Survey Model) : 3.9428 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7174
Biowin6 (MITI Non-Linear Model): 0.8109
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5114
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): 0.00809 Pa (6.07E-005 mm Hg)
Log Koa (Koawin est ): 7.591
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000371
Octanol/air (Koa) model: 9.57E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0132
Mackay model : 0.0288
Octanol/air (Koa) model: 0.000765
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 127.6580 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 142.8580 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.898 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):
0.021 (Junge-Pankow, Mackay avg)
0.000765 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1403 L/kg (MCI method)
Log Koc: 3.147 (MCI method)
Koc : 2860 L/kg (Kow method)
Log Koc: 3.456 (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 = 1.804 (BCF = 63.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3899 days (HL = 2.454 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.969 (BCF = 932)
Log BAF Arnot-Gobas method (upper trophic) = 2.996 (BAF = 991.2)
log Kow used: 5.32 (estimated)
Volatilization from Water:
Henry LC: 0.000131 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.962 hours
Half-Life from Model Lake : 208.5 hours (8.686 days)
Removal In Wastewater Treatment:
Total removal: 85.72 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.41 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0954 0.693 1000
Water 20.5 360 1000
Soil 78.4 720 1000
Sediment 0.967 3.24e+003 0
Persistence Time: 431 hr