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CAS Number: 58257-11-7
SMILES : O=COCCCCCCCCC=CCCCCCCCC
CHEM : 9-Octadecen-1-ol, formate, (Z)-
MOL FOR: C19 H36 O2
MOL WT : 296.50
------------------------------ 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) = 7.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 353.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.59 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.65E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00353 (Modified Grain method)
Subcooled liquid VP: 0.000108 mm Hg (25 deg C, Mod-Grain method)
: 0.0144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002052
log Kow used: 7.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0015532 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-002 atm-m3/mole (2.64E+003 Pa-m3/mole)
Group Method: 1.81E-002 atm-m3/mole (1.84E+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: 5.038E-003 atm-m3/mole (5.105E+002 Pa-m3/mole)
VP: 2.65E-005 mm Hg (source: MPBPVP)
WS: 0.00205 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.96 (KowWin est)
Log Kaw used: 0.028 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.932
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8890
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9825 (weeks )
Biowin4 (Primary Survey Model) : 3.9180 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9278
Biowin6 (MITI Non-Linear Model): 0.9494
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8534
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): 0.0144 Pa (0.000108 mm Hg)
Log Koa (Koawin est ): 7.932
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000208
Octanol/air (Koa) model: 2.1E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00747
Mackay model : 0.0164
Octanol/air (Koa) model: 0.00168
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.3954 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 84.9954 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.658 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.510 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):
0.0119 (Junge-Pankow, Mackay avg)
0.00168 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.392E+004 L/kg (MCI method)
Log Koc: 4.732 (MCI method)
Koc : 1.83E+005 L/kg (Kow method)
Log Koc: 5.262 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 5.604E+000 L/mol-sec
Kb Half-Life at pH 8: 1.431 days
Kb Half-Life at pH 7: 14.315 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 3.057 (BCF = 1141 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2281 days (HL = 1.691 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.553 (BCF = 35.71)
Log BAF Arnot-Gobas method (upper trophic) = 2.255 (BAF = 179.9)
log Kow used: 7.96 (estimated)
Volatilization from Water:
Henry LC: 0.0181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.813 hours
Half-Life from Model Lake : 164.2 hours (6.84 days)
Removal In Wastewater Treatment:
Total removal: 94.04 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.11 percent
Total to Air: 0.15 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.159 1.29 1000
Water 21.5 360 1000
Soil 72.3 720 1000
Sediment 6.1 3.24e+003 0
Persistence Time: 453 hr