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CAS Number: 4074-90-2
SMILES : C=COC(=O)CCCCC(=O)OC=C
CHEM :
MOL FOR: C10 H14 O4
MOL WT : 198.22
------------------------------ 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) = 2.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 223.34 (Adapted Stein & Brown method)
Melting Pt (deg C): -51.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 724.1
log Kow used: 2.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 729.16 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 : 4.32E-005 atm-m3/mole (4.38E+000 Pa-m3/mole)
Group Method: 8.48E-007 atm-m3/mole (8.59E-002 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: 3.962E-005 atm-m3/mole (4.015E+000 Pa-m3/mole)
VP: 0.11 mm Hg (source: MPBPVP)
WS: 724 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.10 (KowWin est)
Log Kaw used: -2.753 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0015
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0415 (weeks )
Biowin4 (Primary Survey Model) : 4.0197 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0447
Biowin6 (MITI Non-Linear Model): 0.9730
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8426
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 4.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 1.75E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 1.4E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 56.1384 E-12 cm3/molecule-sec
Half-Life = 0.191 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.286 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec
Half-Life = 3.274 Days (at 7E11 mol/cm3)
Half-Life = 78.583 Hrs
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
1.4E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.59 L/kg (MCI method)
Log Koc: 1.500 (MCI method)
Koc : 90.26 L/kg (Kow method)
Log Koc: 1.955 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.671E-001 L/mol-sec
Kb Half-Life at pH 8: 30.030 days
Kb Half-Life at pH 7: 300.298 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.050 (BCF = 11.23 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.2323 days (HL = 0.005858 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.444 (BCF = 2.779)
Log BAF Arnot-Gobas method (upper trophic) = 0.444 (BAF = 2.779)
log Kow used: 2.10 (estimated)
Volatilization from Water:
Henry LC: 8.48E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 973.5 hours (40.56 days)
Half-Life from Model Lake : 1.074E+004 hours (447.4 days)
Removal In Wastewater Treatment:
Total removal: 2.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.25 percent
Total to Air: 0.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.486 4.32 1000
Water 33.1 360 1000
Soil 66.3 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 410 hr