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CAS Number: 28290-76-8
SMILES : CCCCCCCCCC=CCCCCC(=O)O
CHEM :
MOL FOR: C16 H30 O2
MOL WT : 254.42
------------------------------ 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) = 6.75
Log Kow (Exper. database match) = 6.58
Exper. Ref: SANGSTER (1994)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 116.11 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.69E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00892 (Modified Grain method)
MP (exp database): 0.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1334
log Kow used: 6.58 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.2192 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 : 2.54E-005 atm-m3/mole (2.58E+000 Pa-m3/mole)
Group Method: 9.74E-006 atm-m3/mole (9.87E-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: 1.679E-004 atm-m3/mole (1.701E+001 Pa-m3/mole)
VP: 6.69E-005 mm Hg (source: MPBPVP)
WS: 0.133 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.58 (exp database)
Log Kaw used: -2.984 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8075
Biowin2 (Non-Linear Model) : 0.8679
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2999 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1353 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7422
Biowin6 (MITI Non-Linear Model): 0.8243
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7904
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): 0.00892 Pa (6.69E-005 mm Hg)
Log Koa (Koawin est ): 9.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000336
Octanol/air (Koa) model: 0.000899
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.012
Mackay model : 0.0262
Octanol/air (Koa) model: 0.0671
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 72.6997 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 80.2997 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.766 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.598 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):
0.0191 (Junge-Pankow, Mackay avg)
0.0671 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3522 L/kg (MCI method)
Log Koc: 3.547 (MCI method)
Koc : 6242 L/kg (Kow method)
Log Koc: 3.795 (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) = 0.9803 days (HL = 9.557 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.301 (BCF = 1998)
Log BAF Arnot-Gobas method (upper trophic) = 4.424 (BAF = 2.655e+004)
log Kow used: 6.58 (expkow database)
Volatilization from Water:
Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 97.51 hours (4.063 days)
Half-Life from Model Lake : 1197 hours (49.89 days)
Removal In Wastewater Treatment:
Total removal: 93.54 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.76 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 0.227 1.32 1000
Water 26.9 208 1000
Soil 71.3 416 1000
Sediment 1.61 1.87e+003 0
Persistence Time: 280 hr