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CAS Number: 67233-92-5
SMILES : CCCCOC(=O)CCC(=O)OCC
CHEM :
MOL FOR: C10 H18 O4
MOL WT : 202.25
------------------------------ 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) = 2.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 226.14 (Adapted Stein & Brown method)
Melting Pt (deg C): -48.83 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0955 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 403.8
log Kow used: 2.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 694.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.72E-006 atm-m3/mole (1.74E-001 Pa-m3/mole)
Group Method: 2.34E-007 atm-m3/mole (2.37E-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: 6.294E-005 atm-m3/mole (6.377E+000 Pa-m3/mole)
VP: 0.0955 mm Hg (source: MPBPVP)
WS: 404 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.37 (KowWin est)
Log Kaw used: -4.153 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1080
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3310 (days-weeks )
Biowin4 (Primary Survey Model) : 4.2829 (hours-days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0952
Biowin6 (MITI Non-Linear Model): 0.9852
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8589
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): 11.9 Pa (0.0896 mm Hg)
Log Koa (Koawin est ): 6.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51E-007
Octanol/air (Koa) model: 8.18E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.07E-006
Mackay model : 2.01E-005
Octanol/air (Koa) model: 6.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.9412 E-12 cm3/molecule-sec
Half-Life = 1.541 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.491 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.46E-005 (Junge-Pankow, Mackay avg)
6.55E-005 (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 : 127.3 L/kg (Kow method)
Log Koc: 2.105 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.254E-002 L/mol-sec
Kb Half-Life at pH 8: 97.194 days
Kb Half-Life at pH 7: 2.661 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.230 (BCF = 16.99 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1792 days (HL = 0.00662 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.530 (BCF = 3.388)
Log BAF Arnot-Gobas method (upper trophic) = 0.530 (BAF = 3.388)
log Kow used: 2.37 (estimated)
Volatilization from Water:
Henry LC: 2.34E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3560 hours (148.3 days)
Half-Life from Model Lake : 3.895E+004 hours (1623 days)
Removal In Wastewater Treatment:
Total removal: 2.79 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.68 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.67 37 1000
Water 29 208 1000
Soil 68.3 416 1000
Sediment 0.0833 1.87e+003 0
Persistence Time: 316 hr