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CAS Number: 118026-67-8
SMILES : CCCCCC=CC=CCOC(=O)C
CHEM :
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.36
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.41 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0173 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.31 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 8.588
log Kow used: 4.36 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.47 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.42E-003 atm-m3/mole (1.43E+002 Pa-m3/mole)
Group Method: 3.30E-004 atm-m3/mole (3.34E+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: 5.203E-004 atm-m3/mole (5.272E+001 Pa-m3/mole)
VP: 0.0173 mm Hg (source: MPBPVP)
WS: 8.59 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.36 (KowWin est)
Log Kaw used: -1.236 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9367
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2039 (weeks )
Biowin4 (Primary Survey Model) : 4.0626 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7446
Biowin6 (MITI Non-Linear Model): 0.8328
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3669
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): 2.29 Pa (0.0172 mm Hg)
Log Koa (Koawin est ): 5.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-006
Octanol/air (Koa) model: 9.68E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-005
Mackay model : 0.000105
Octanol/air (Koa) model: 7.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 148.8276 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.862 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.000000 E-17 cm3/molecule-sec
Half-Life = 0.036 Days (at 7E11 mol/cm3)
Half-Life = 51.570 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.59E-005 (Junge-Pankow, Mackay avg)
7.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 679.3 L/kg (MCI method)
Log Koc: 2.832 (MCI method)
Koc : 1867 L/kg (Kow method)
Log Koc: 3.271 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec
Kb Half-Life at pH 8: 23.141 days
Kb Half-Life at pH 7: 231.410 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.546 (BCF = 351.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4194 days (HL = 0.3807 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.181 (BCF = 151.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.181 (BAF = 151.7)
log Kow used: 4.36 (estimated)
Volatilization from Water:
Henry LC: 0.00033 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.915 hours
Half-Life from Model Lake : 160.2 hours (6.675 days)
Removal In Wastewater Treatment:
Total removal: 53.29 percent
Total biodegradation: 0.43 percent
Total sludge adsorption: 46.15 percent
Total to Air: 6.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0981 0.574 1000
Water 19.7 360 1000
Soil 79.7 720 1000
Sediment 0.499 3.24e+003 0
Persistence Time: 394 hr