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CAS Number: 6739-34-0
SMILES : C1(C(=O)OCCC)CCCCC1
CHEM :
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 3.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.25 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.165 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 22 (Mean VP of Antoine & Grain methods)
BP (exp database): 215.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 49.2
log Kow used: 3.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 300.65 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.62E-004 atm-m3/mole (5.69E+001 Pa-m3/mole)
Group Method: 2.23E-004 atm-m3/mole (2.26E+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: 7.513E-004 atm-m3/mole (7.612E+001 Pa-m3/mole)
VP: 0.165 mm Hg (source: MPBPVP)
WS: 49.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.62 (KowWin est)
Log Kaw used: -1.639 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.259
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8407
Biowin2 (Non-Linear Model) : 0.9907
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9631 (weeks )
Biowin4 (Primary Survey Model) : 3.8311 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7597
Biowin6 (MITI Non-Linear Model): 0.8796
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4197
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): 20.4 Pa (0.153 mm Hg)
Log Koa (Koawin est ): 5.259
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-007
Octanol/air (Koa) model: 4.46E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-006
Mackay model : 1.18E-005
Octanol/air (Koa) model: 3.57E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.1293 E-12 cm3/molecule-sec
Half-Life = 0.961 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.533 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.54E-006 (Junge-Pankow, Mackay avg)
3.57E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 223.1 L/kg (MCI method)
Log Koc: 2.349 (MCI method)
Koc : 727.5 L/kg (Kow method)
Log Koc: 2.862 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.712E-003 L/mol-sec
Kb Half-Life at pH 8: 2.261 years
Kb Half-Life at pH 7: 22.615 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.059 (BCF = 114.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8328 days (HL = 0.147 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.739 (BCF = 54.84)
Log BAF Arnot-Gobas method (upper trophic) = 1.739 (BAF = 54.84)
log Kow used: 3.62 (estimated)
Volatilization from Water:
Henry LC: 0.000223 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.757 hours
Half-Life from Model Lake : 161.3 hours (6.721 days)
Removal In Wastewater Treatment:
Total removal: 23.54 percent
Total biodegradation: 0.19 percent
Total sludge adsorption: 15.18 percent
Total to Air: 8.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.14 23.1 1000
Water 22.2 360 1000
Soil 74.4 720 1000
Sediment 0.23 3.24e+003 0
Persistence Time: 381 hr