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CAS Number: 62472-85-9
SMILES : CCCCCC=CCCCCCCC(=O)O
CHEM :
MOL FOR: C14 H26 O2
MOL WT : 226.36
------------------------------ 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) = 5.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 339.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.52E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00603 (Modified Grain method)
Subcooled liquid VP: 0.00024 mm Hg (25 deg C, Mod-Grain method)
: 0.032 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.9431
log Kow used: 5.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.3128 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.44E-005 atm-m3/mole (1.46E+000 Pa-m3/mole)
Group Method: 4.88E-006 atm-m3/mole (4.95E-001 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: 1.427E-005 atm-m3/mole (1.446E+000 Pa-m3/mole)
VP: 4.52E-005 mm Hg (source: MPBPVP)
WS: 0.943 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.77 (KowWin est)
Log Kaw used: -3.230 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.000
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8209
Biowin2 (Non-Linear Model) : 0.9073
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3619 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1758 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7268
Biowin6 (MITI Non-Linear Model): 0.8171
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7384
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): 0.032 Pa (0.00024 mm Hg)
Log Koa (Koawin est ): 9.000
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.38E-005
Octanol/air (Koa) model: 0.000245
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00337
Mackay model : 0.00744
Octanol/air (Koa) model: 0.0193
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.8736 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 77.4736 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.657 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):
0.00541 (Junge-Pankow, Mackay avg)
0.0193 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1060 L/kg (MCI method)
Log Koc: 3.025 (MCI method)
Koc : 2225 L/kg (Kow method)
Log Koc: 3.347 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7534 days (HL = 5.667 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.287 (BCF = 1938)
Log BAF Arnot-Gobas method (upper trophic) = 3.548 (BAF = 3532)
log Kow used: 5.77 (estimated)
Volatilization from Water:
Henry LC: 4.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 182 hours (7.585 days)
Half-Life from Model Lake : 2112 hours (88 days)
Removal In Wastewater Treatment:
Total removal: 90.88 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 90.11 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.23 1.34 1000
Water 27.5 208 1000
Soil 71.6 416 1000
Sediment 0.686 1.87e+003 0
Persistence Time: 278 hr