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CAS Number: 929253-05-4
SMILES : CCC(C)(CCCC(C)C(=O))OC
CHEM :
MOL FOR: C11 H22 O2
MOL WT : 186.30
------------------------------ 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) = 2.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.105 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 203.2
log Kow used: 2.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2297.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.66E-006 atm-m3/mole (7.76E-001 Pa-m3/mole)
Group Method: 2.50E-006 atm-m3/mole (2.54E-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: 1.267E-004 atm-m3/mole (1.283E+001 Pa-m3/mole)
VP: 0.105 mm Hg (source: MPBPVP)
WS: 203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.81 (KowWin est)
Log Kaw used: -3.504 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.314
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4122
Biowin2 (Non-Linear Model) : 0.9161
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6124 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7870
Biowin6 (MITI Non-Linear Model): 0.8675
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0130
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 13.1 Pa (0.0979 mm Hg)
Log Koa (Koawin est ): 6.314
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.3E-007
Octanol/air (Koa) model: 5.06E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.3E-006
Mackay model : 1.84E-005
Octanol/air (Koa) model: 4.05E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.7362 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.401 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.33E-005 (Junge-Pankow, Mackay avg)
4.05E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.54 L/kg (MCI method)
Log Koc: 1.291 (MCI method)
Koc : 144.4 L/kg (Kow method)
Log Koc: 2.160 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.523 (BCF = 33.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3395 days (HL = 0.4576 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.700 (BCF = 50.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.700 (BAF = 50.13)
log Kow used: 2.81 (estimated)
Volatilization from Water:
Henry LC: 2.5E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 321 hours (13.38 days)
Half-Life from Model Lake : 3617 hours (150.7 days)
Removal In Wastewater Treatment:
Total removal: 4.50 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.25 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.472 6.8 1000
Water 38 900 1000
Soil 61.5 1.8e+003 1000
Sediment 0.108 8.1e+003 0
Persistence Time: 696 hr