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CAS Number: 186817-80-1
SMILES : O=C(OCC(CCCC)CC)C(O)C
CHEM :
MOL FOR: C11 H22 O3
MOL WT : 202.30
------------------------------ 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) = 2.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 268.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000931 (Modified Grain method)
VP (Pa, 25 deg C) : 0.124 (Modified Grain method)
Subcooled liquid VP: 0.000998 mm Hg (25 deg C, Mod-Grain method)
: 0.133 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 694.9
log Kow used: 2.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1062.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.64E-004 atm-m3/mole (2.67E+001 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: 3.566E-007 atm-m3/mole (3.613E-002 Pa-m3/mole)
VP: 0.000931 mm Hg (source: MPBPVP)
WS: 695 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (KowWin est)
Log Kaw used: -1.967 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0926
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.3506 (days-weeks )
Biowin4 (Primary Survey Model) : 4.1834 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7622
Biowin6 (MITI Non-Linear Model): 0.8949
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3825
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): 0.133 Pa (0.000998 mm Hg)
Log Koa (Koawin est ): 4.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-005
Octanol/air (Koa) model: 1.11E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000814
Mackay model : 0.0018
Octanol/air (Koa) model: 8.91E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.3187 E-12 cm3/molecule-sec
Half-Life = 0.803 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00131 (Junge-Pankow, Mackay avg)
8.91E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.04 L/kg (MCI method)
Log Koc: 1.432 (MCI method)
Koc : 86.29 L/kg (Kow method)
Log Koc: 1.936 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.091E-001 L/mol-sec
Kb Half-Life at pH 8: 13.170 days
Kb Half-Life at pH 7: 131.699 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.442 (BCF = 27.66 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5432 days (HL = 0.02863 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.974 (BCF = 9.411)
Log BAF Arnot-Gobas method (upper trophic) = 0.974 (BAF = 9.411)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 0.000264 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.606 hours
Half-Life from Model Lake : 169.5 hours (7.063 days)
Removal In Wastewater Treatment:
Total removal: 14.31 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.40 percent
Total to Air: 10.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 6.4 19.3 1000
Water 35.2 208 1000
Soil 58.3 416 1000
Sediment 0.0956 1.87e+003 0
Persistence Time: 184 hr