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CAS Number: 3025-32-9
SMILES : CCCCCC=CC=CC(=O)OCCC
CHEM :
MOL FOR: C13 H22 O2
MOL WT : 210.32
------------------------------ 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) = 4.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 275.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.935 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.769
log Kow used: 4.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6801 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-003 atm-m3/mole (1.01E+002 Pa-m3/mole)
Group Method: 1.81E-004 atm-m3/mole (1.84E+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: 7.006E-004 atm-m3/mole (7.099E+001 Pa-m3/mole)
VP: 0.00701 mm Hg (source: MPBPVP)
WS: 2.77 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.85 (KowWin est)
Log Kaw used: -1.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.238
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9300
Biowin2 (Non-Linear Model) : 0.9974
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1729 (weeks )
Biowin4 (Primary Survey Model) : 4.0423 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7523
Biowin6 (MITI Non-Linear Model): 0.8362
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3929
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): 0.971 Pa (0.00728 mm Hg)
Log Koa (Koawin est ): 6.238
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-006
Octanol/air (Koa) model: 4.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000112
Mackay model : 0.000247
Octanol/air (Koa) model: 3.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.1452 E-12 cm3/molecule-sec
Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.207 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000179 (Junge-Pankow, Mackay avg)
3.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1296 L/kg (MCI method)
Log Koc: 3.113 (MCI method)
Koc : 3485 L/kg (Kow method)
Log Koc: 3.542 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.497E-003 L/mol-sec
Kb Half-Life at pH 8: 2.929 years
Kb Half-Life at pH 7: 29.295 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.870 (BCF = 740.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2802 days (HL = 0.5246 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.330 (BCF = 214)
Log BAF Arnot-Gobas method (upper trophic) = 2.331 (BAF = 214.2)
log Kow used: 4.85 (estimated)
Volatilization from Water:
Henry LC: 0.000181 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.171 hours
Half-Life from Model Lake : 188.9 hours (7.872 days)
Removal In Wastewater Treatment:
Total removal: 73.34 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.74 percent
Total to Air: 1.98 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.339 2.39 1000
Water 19.9 360 1000
Soil 78.9 720 1000
Sediment 0.878 3.24e+003 0
Persistence Time: 424 hr