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CAS Number: 56218-79-2
SMILES : O=COCCCCCCCCC=CCCCC
CHEM : 9-Tetradecen-1-ol, formate, (Z)-
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ 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) = 6.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 302.39 (Adapted Stein & Brown method)
Melting Pt (deg C): 51.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000989 (Modified Grain method)
VP (Pa, 25 deg C) : 0.132 (Modified Grain method)
Subcooled liquid VP: 0.00172 mm Hg (25 deg C, Mod-Grain method)
: 0.229 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2028
log Kow used: 6.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17709 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.40E-003 atm-m3/mole (8.51E+002 Pa-m3/mole)
Group Method: 4.55E-003 atm-m3/mole (4.62E+002 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: 1.543E-003 atm-m3/mole (1.563E+002 Pa-m3/mole)
VP: 0.000989 mm Hg (source: MPBPVP)
WS: 0.203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.00 (KowWin est)
Log Kaw used: -0.464 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.464
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9157
Biowin2 (Non-Linear Model) : 0.9960
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1065 (weeks )
Biowin4 (Primary Survey Model) : 3.9989 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8971
Biowin6 (MITI Non-Linear Model): 0.9444
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7495
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): 0.229 Pa (0.00172 mm Hg)
Log Koa (Koawin est ): 6.464
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-005
Octanol/air (Koa) model: 7.14E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000472
Mackay model : 0.00105
Octanol/air (Koa) model: 5.72E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.7432 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.3432 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.789 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.618 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):
0.000759 (Junge-Pankow, Mackay avg)
5.72E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4888 L/kg (MCI method)
Log Koc: 3.689 (MCI method)
Koc : 1.508E+004 L/kg (Kow method)
Log Koc: 4.178 (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 = 2.248 (BCF = 177.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3285 days (HL = 0.4693 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.218 (BCF = 165.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.223 (BAF = 167.2)
log Kow used: 6.00 (estimated)
Volatilization from Water:
Henry LC: 0.00455 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.782 hours
Half-Life from Model Lake : 149.4 hours (6.227 days)
Removal In Wastewater Treatment:
Total removal: 92.75 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 88.86 percent
Total to Air: 3.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.266 1.33 1000
Water 17.3 360 1000
Soil 80 720 1000
Sediment 2.48 3.24e+003 0
Persistence Time: 371 hr