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CAS Number: 2430-94-6
SMILES : CCCCCCC=CCCCC(=O)O
CHEM :
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000239 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0318 (Modified Grain method)
Subcooled liquid VP: 0.000969 mm Hg (25 deg C, Mod-Grain method)
: 0.129 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.123
log Kow used: 4.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.028 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 : 8.19E-006 atm-m3/mole (8.30E-001 Pa-m3/mole)
Group Method: 2.45E-006 atm-m3/mole (2.48E-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: 6.836E-006 atm-m3/mole (6.926E-001 Pa-m3/mole)
VP: 0.000239 mm Hg (source: MPBPVP)
WS: 9.12 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.78 (KowWin est)
Log Kaw used: -3.475 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.255
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8343
Biowin2 (Non-Linear Model) : 0.9358
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.4239 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2163 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7115
Biowin6 (MITI Non-Linear Model): 0.8097
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6864
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): 0.129 Pa (0.000969 mm Hg)
Log Koa (Koawin est ): 8.255
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E-005
Octanol/air (Koa) model: 4.42E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000838
Mackay model : 0.00185
Octanol/air (Koa) model: 0.00352
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.0476 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 74.6476 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.914 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.719 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):
0.00135 (Junge-Pankow, Mackay avg)
0.00352 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 319.3 L/kg (MCI method)
Log Koc: 2.504 (MCI method)
Koc : 630.5 L/kg (Kow method)
Log Koc: 2.800 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4751 days (HL = 2.986 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.009 (BCF = 1020)
Log BAF Arnot-Gobas method (upper trophic) = 3.020 (BAF = 1047)
log Kow used: 4.78 (estimated)
Volatilization from Water:
Henry LC: 2.45E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 338 hours (14.08 days)
Half-Life from Model Lake : 3805 hours (158.5 days)
Removal In Wastewater Treatment:
Total removal: 69.55 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 68.89 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.235 1.36 1000
Water 28.3 208 1000
Soil 71.2 416 1000
Sediment 0.3 1.87e+003 0
Persistence Time: 275 hr