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CAS Number: 676-30-2
SMILES : CCCCCCCCCCCCC#CCCCC(=O)O
CHEM :
MOL FOR: C18 H32 O2
MOL WT : 280.45
------------------------------ 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) = 7.23
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 390.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 148.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.73E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00116 (Modified Grain method)
MP (exp database): 48 deg C
Subcooled liquid VP: 1.42E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02652
log Kow used: 7.23 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.02968 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 : 3.18E-006 atm-m3/mole (3.22E-001 Pa-m3/mole)
Group Method: 8.48E-007 atm-m3/mole (8.59E-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: 1.215E-004 atm-m3/mole (1.231E+001 Pa-m3/mole)
VP: 8.73E-006 mm Hg (source: MPBPVP)
WS: 0.0265 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.23 (KowWin est)
Log Kaw used: -3.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.116
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7951
Biowin2 (Non-Linear Model) : 0.8195
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2423 (weeks )
Biowin4 (Primary Survey Model) : 4.0977 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7512
Biowin6 (MITI Non-Linear Model): 0.8315
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9894
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): 0.00189 Pa (1.42E-005 mm Hg)
Log Koa (Koawin est ): 11.116
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00158
Octanol/air (Koa) model: 0.0321
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0541
Mackay model : 0.113
Octanol/air (Koa) model: 0.719
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.1258 E-12 cm3/molecule-sec
Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.783 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec
Half-Life = 382.000 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.0833 (Junge-Pankow, Mackay avg)
0.719 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.17E+004 L/kg (MCI method)
Log Koc: 4.068 (MCI method)
Koc : 1.428E+004 L/kg (Kow method)
Log Koc: 4.155 (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) = 0.9637 days (HL = 9.198 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.890 (BCF = 776.2)
Log BAF Arnot-Gobas method (upper trophic) = 4.497 (BAF = 3.142e+004)
log Kow used: 7.23 (estimated)
Volatilization from Water:
Henry LC: 8.48E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1158 hours (48.25 days)
Half-Life from Model Lake : 1.277E+004 hours (532.2 days)
Removal In Wastewater Treatment:
Total removal: 93.92 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.14 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 0.492 5.56 1000
Water 23 360 1000
Soil 72.1 720 1000
Sediment 4.36 3.24e+003 0
Persistence Time: 490 hr