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CAS Num: 072894-07-6
SMILES : O=CCOCCCCCCCCCC
CHEM : Acetaldehyde, (decyloxy)-
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 270.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00845 (Modified Grain method)
VP (Pa, 25 deg C) : 1.13 (Modified Grain method)
Subcooled liquid VP: 0.00937 mm Hg (25 deg C, Mod-Grain method)
: 1.25 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 45.73
log Kow used: 3.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 173.93 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.20E-005 atm-m3/mole (7.30E+000 Pa-m3/mole)
Group Method: 3.79E-005 atm-m3/mole (3.84E+000 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: 4.870E-005 atm-m3/mole (4.935E+000 Pa-m3/mole)
VP: 0.00845 mm Hg (source: MPBPVP)
WS: 45.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.49 (KowWin est)
Log Kaw used: -2.531 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.021
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6979
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0685 (weeks )
Biowin4 (Primary Survey Model) : 4.0147 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0236
Biowin6 (MITI Non-Linear Model): 0.9757
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5640
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): 1.25 Pa (0.00937 mm Hg)
Log Koa (Koawin est ): 6.021
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.4E-006
Octanol/air (Koa) model: 2.58E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.67E-005
Mackay model : 0.000192
Octanol/air (Koa) model: 2.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.1691 E-12 cm3/molecule-sec
Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.525 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000139 (Junge-Pankow, Mackay avg)
2.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 53.45 L/kg (MCI method)
Log Koc: 1.728 (MCI method)
Koc : 343.3 L/kg (Kow method)
Log Koc: 2.536 (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 v3.00):
Log BCF from regression-based method = 1.969 (BCF = 93.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2343 days (HL = 0.5831 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.145 (BCF = 139.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.145 (BAF = 139.6)
log Kow used: 3.49 (estimated)
Volatilization from Water:
Henry LC: 7.2E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.95 hours
Half-Life from Model Lake : 260 hours (10.83 days)
Removal In Wastewater Treatment:
Total removal: 15.80 percent
Total biodegradation: 0.18 percent
Total sludge adsorption: 12.41 percent
Total to Air: 3.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.526 3.05 1000
Water 29.8 360 1000
Soil 69.5 720 1000
Sediment 0.12 3.24e+003 0
Persistence Time: 359 hr