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CAS Number: 3329-38-2
SMILES : O=C(O)CCCCCCCC=CCCCCCCCCO
CHEM :
MOL FOR: C18 H34 O3
MOL WT : 298.47
------------------------------ 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) = 6.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 429.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.61 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.35E-007 (Modified Grain method)
Subcooled liquid VP: 2.56E-008 mm Hg (25 deg C, Mod-Grain method)
: 3.42E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4499
log Kow used: 6.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.5268 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.64E-009 atm-m3/mole (1.66E-004 Pa-m3/mole)
Group Method: 2.23E-010 atm-m3/mole (2.26E-005 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: 8.816E-010 atm-m3/mole (8.933E-005 Pa-m3/mole)
VP: 1.01E-009 mm Hg (source: MPBPVP)
WS: 0.45 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.26 (KowWin est)
Log Kaw used: -7.174 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.434
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8369
Biowin2 (Non-Linear Model) : 0.6298
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0642 (weeks )
Biowin4 (Primary Survey Model) : 3.9321 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9201
Biowin6 (MITI Non-Linear Model): 0.9274
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3984
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): 3.41E-006 Pa (2.56E-008 mm Hg)
Log Koa (Koawin est ): 13.434
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.879
Octanol/air (Koa) model: 6.67
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.969
Mackay model : 0.986
Octanol/air (Koa) model: 0.998
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 79.7837 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 87.3837 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.609 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.469 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):
0.978 (Junge-Pankow, Mackay avg)
0.998 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1025 L/kg (MCI method)
Log Koc: 3.011 (MCI method)
Koc : 1610 L/kg (Kow method)
Log Koc: 3.207 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5022 days (HL = 3.178 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.969 (BCF = 931.7)
Log BAF Arnot-Gobas method (upper trophic) = 3.241 (BAF = 1743)
log Kow used: 6.26 (estimated)
Volatilization from Water:
Henry LC: 2.23E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.536E+006 hours (1.89E+005 days)
Half-Life from Model Lake : 4.948E+007 hours (2.062E+006 days)
Removal In Wastewater Treatment:
Total removal: 92.99 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.22 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0682 1.28 1000
Water 20.8 360 1000
Soil 78.5 720 1000
Sediment 0.687 3.24e+003 0
Persistence Time: 574 hr