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CAS Number: 10018-78-7
SMILES : O=C(OC1CCCCC1)CCC(=O)O
CHEM :
MOL FOR: C10 H16 O4
MOL WT : 200.24
------------------------------ 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) = 2.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 318.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000154 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0205 (Modified Grain method)
Subcooled liquid VP: 0.000727 mm Hg (25 deg C, Mod-Grain method)
: 0.0969 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 989.4
log Kow used: 2.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11235 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.15E-009 atm-m3/mole (3.19E-004 Pa-m3/mole)
Group Method: 1.65E-010 atm-m3/mole (1.68E-005 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: 4.101E-008 atm-m3/mole (4.155E-003 Pa-m3/mole)
VP: 0.000154 mm Hg (source: MPBPVP)
WS: 989 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.39 (KowWin est)
Log Kaw used: -6.890 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.280
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8991
Biowin2 (Non-Linear Model) : 0.9925
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2615 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1734 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8512
Biowin6 (MITI Non-Linear Model): 0.9036
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6861
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): 0.0969 Pa (0.000727 mm Hg)
Log Koa (Koawin est ): 9.280
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.09E-005
Octanol/air (Koa) model: 0.000468
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00112
Mackay model : 0.00247
Octanol/air (Koa) model: 0.0361
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4990 E-12 cm3/molecule-sec
Half-Life = 0.792 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.508 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00179 (Junge-Pankow, Mackay avg)
0.0361 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 14.49 L/kg (MCI method)
Log Koc: 1.161 (MCI method)
Koc : 25.83 L/kg (Kow method)
Log Koc: 1.412 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.201E-002 L/mol-sec
Kb Half-Life at pH 8: 0.998 years
Kb Half-Life at pH 7: 9.977 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) = -1.1546 days (HL = 0.07005 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.101 (BCF = 12.62)
Log BAF Arnot-Gobas method (upper trophic) = 1.101 (BAF = 12.62)
log Kow used: 2.39 (estimated)
Volatilization from Water:
Henry LC: 1.65E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.021E+006 hours (2.092E+005 days)
Half-Life from Model Lake : 5.478E+007 hours (2.282E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.82 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 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 0.00534 19 1000
Water 26.6 208 1000
Soil 73.3 416 1000
Sediment 0.0605 1.87e+003 0
Persistence Time: 421 hr