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CAS Num: 068480-26-2
SMILES : O=C(OCC=CCCCCCCCCCC)C
CHEM : 2-Tridecen-1-ol, acetate
MOL FOR: C15 H28 O2
MOL WT : 240.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 6.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 301.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00158 (Modified Grain method)
VP (Pa, 25 deg C) : 0.21 (Modified Grain method)
Subcooled liquid VP: 0.00185 mm Hg (25 deg C, Mod-Grain method)
: 0.246 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1816
log Kow used: 6.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.29103 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.62E-003 atm-m3/mole (4.68E+002 Pa-m3/mole)
Group Method: 4.25E-003 atm-m3/mole (4.31E+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: 2.752E-003 atm-m3/mole (2.788E+002 Pa-m3/mole)
VP: 0.00158 mm Hg (source: MPBPVP)
WS: 0.182 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.05 (KowWin est)
Log Kaw used: -0.724 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.774
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) : 0.8481
Biowin6 (MITI Non-Linear Model): 0.9186
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6439
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): 0.247 Pa (0.00185 mm Hg)
Log Koa (Koawin est ): 6.774
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.22E-005
Octanol/air (Koa) model: 1.46E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000439
Mackay model : 0.000972
Octanol/air (Koa) model: 0.000117
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.2928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.8928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.826 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.648 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):
0.000706 (Junge-Pankow, Mackay avg)
0.000117 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4112 L/kg (MCI method)
Log Koc: 3.614 (MCI method)
Koc : 1.607E+004 L/kg (Kow method)
Log Koc: 4.206 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.285 (BCF = 192.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0903 days (HL = 0.8122 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.443 (BCF = 277.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.459 (BAF = 287.9)
log Kow used: 6.05 (estimated)
Volatilization from Water:
Henry LC: 0.00425 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.796 hours
Half-Life from Model Lake : 149.6 hours (6.233 days)
Removal In Wastewater Treatment:
Total removal: 92.85 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 89.44 percent
Total to Air: 2.68 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.274 1.34 1000
Water 17.6 360 1000
Soil 79.9 720 1000
Sediment 2.14 3.24e+003 0
Persistence Time: 366 hr