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CAS Number: 6654-36-0
SMILES : O=CCCCCC(=O)OC
CHEM :
MOL FOR: C7 H12 O3
MOL WT : 144.17
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.58 (Adapted Stein & Brown method)
Melting Pt (deg C): -8.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.333 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 44.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.517e+004
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41763 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Mono)
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.78E-007 atm-m3/mole (3.83E-002 Pa-m3/mole)
Group Method: 6.58E-008 atm-m3/mole (6.67E-003 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: 4.164E-006 atm-m3/mole (4.219E-001 Pa-m3/mole)
VP: 0.333 mm Hg (source: MPBPVP)
WS: 1.52E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -4.811 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.661
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1377
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0431 (weeks )
Biowin4 (Primary Survey Model) : 4.0653 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.2364
Biowin6 (MITI Non-Linear Model): 0.9950
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1549
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): 40.7 Pa (0.305 mm Hg)
Log Koa (Koawin est ): 5.661
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.38E-008
Octanol/air (Koa) model: 1.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.66E-006
Mackay model : 5.9E-006
Octanol/air (Koa) model: 9E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.0887 E-12 cm3/molecule-sec
Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.570 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.28E-006 (Junge-Pankow, Mackay avg)
9E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 12.6 L/kg (Kow method)
Log Koc: 1.100 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.634E-002 L/mol-sec
Kb Half-Life at pH 8: 120.916 days
Kb Half-Life at pH 7: 3.310 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -1.8183 days (HL = 0.01519 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.067 (BCF = 1.166)
Log BAF Arnot-Gobas method (upper trophic) = 0.067 (BAF = 1.166)
log Kow used: 0.85 (estimated)
Volatilization from Water:
Henry LC: 6.58E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.069E+004 hours (445.2 days)
Half-Life from Model Lake : 1.167E+005 hours (4861 days)
Removal In Wastewater Treatment:
Total removal: 1.88 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 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 0.606 9.14 1000
Water 35.7 360 1000
Soil 63.6 720 1000
Sediment 0.0805 3.24e+003 0
Persistence Time: 459 hr