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CAS Number: 1269638-43-8
SMILES : CCCCCCOC(=O)C(C)(CO)CO
CHEM :
MOL FOR: C11 H22 O4
MOL WT : 218.30
------------------------------ 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) = 1.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 330.80 (Adapted Stein & Brown method)
Melting Pt (deg C): 93.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.03E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000271 (Modified Grain method)
Subcooled liquid VP: 9.27E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00124 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1323
log Kow used: 1.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24404 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.26E-009 atm-m3/mole (2.29E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.407E-010 atm-m3/mole (4.466E-005 Pa-m3/mole)
VP: 2.03E-006 mm Hg (source: MPBPVP)
WS: 1.32E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.67 (KowWin est)
Log Kaw used: -7.034 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.704
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0598
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2631 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1363 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1431
Biowin6 (MITI Non-Linear Model): 0.9841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6443
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): 0.00124 Pa (9.27E-006 mm Hg)
Log Koa (Koawin est ): 8.704
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00243
Octanol/air (Koa) model: 0.000124
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0806
Mackay model : 0.163
Octanol/air (Koa) model: 0.00984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.8824 E-12 cm3/molecule-sec
Half-Life = 0.673 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.081 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.122 (Junge-Pankow, Mackay avg)
0.00984 (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 : 9.127 L/kg (Kow method)
Log Koc: 0.960 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.958E-003 L/mol-sec
Kb Half-Life at pH 8: 4.430 years
Kb Half-Life at pH 7: 44.299 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.767 (BCF = 5.852 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0728 days (HL = 0.008458 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.262 (BCF = 1.827)
Log BAF Arnot-Gobas method (upper trophic) = 0.262 (BAF = 1.827)
log Kow used: 1.67 (estimated)
Volatilization from Water:
Henry LC: 2.26E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.828E+005 hours (1.595E+004 days)
Half-Life from Model Lake : 4.176E+006 hours (1.74E+005 days)
Removal In Wastewater Treatment:
Total removal: 2.03 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.94 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 0.0785 16.2 1000
Water 28.4 208 1000
Soil 71.5 416 1000
Sediment 0.0598 1.87e+003 0
Persistence Time: 406 hr