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CAS Number:
SMILES : O=C(OC(C=C)CCCCC)C(C)CC
CHEM :
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 5.00
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.04 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.34 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.026
log Kow used: 5.00 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.0046 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-003 atm-m3/mole (2.25E+002 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.516E-003 atm-m3/mole (5.589E+002 Pa-m3/mole)
VP: 0.04 mm Hg (source: MPBPVP)
WS: 2.03 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.00 (KowWin est)
Log Kaw used: -1.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.042
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9291
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1685 (weeks )
Biowin4 (Primary Survey Model) : 4.0394 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5897
Biowin6 (MITI Non-Linear Model): 0.7178
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0292
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): 5.13 Pa (0.0385 mm Hg)
Log Koa (Koawin est ): 6.042
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E-007
Octanol/air (Koa) model: 2.7E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-005
Mackay model : 4.68E-005
Octanol/air (Koa) model: 2.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8963 E-12 cm3/molecule-sec
Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.387 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
3.39E-005 (Junge-Pankow, Mackay avg)
2.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1073 L/kg (MCI method)
Log Koc: 3.030 (MCI method)
Koc : 4218 L/kg (Kow method)
Log Koc: 3.625 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.485E-003 L/mol-sec
Kb Half-Life at pH 8: 6.302 years
Kb Half-Life at pH 7: 63.022 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.966 (BCF = 925.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5007 days (HL = 0.3157 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.117 (BCF = 130.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.117 (BAF = 130.9)
log Kow used: 5.00 (estimated)
Volatilization from Water:
Henry LC: 0.00222 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.871 hours
Half-Life from Model Lake : 142.6 hours (5.942 days)
Removal In Wastewater Treatment:
Total removal: 82.69 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 70.42 percent
Total to Air: 11.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.23 5.23 1000
Water 20.1 360 1000
Soil 78 720 1000
Sediment 0.751 3.24e+003 0
Persistence Time: 324 hr