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CAS Number: 77772-06-6
SMILES : CCCCCCCCC(C)CC=O
CHEM : 3-methylundecanal
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 241.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0417 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.56 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.372
log Kow used: 4.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.252 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-003 atm-m3/mole (1.17E+002 Pa-m3/mole)
Group Method: 2.28E-003 atm-m3/mole (2.31E+002 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: 1.883E-003 atm-m3/mole (1.908E+002 Pa-m3/mole)
VP: 0.0417 mm Hg (source: MPBPVP)
WS: 5.37 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.67 (KowWin est)
Log Kaw used: -1.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.998
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0529
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1125 (weeks )
Biowin4 (Primary Survey Model) : 4.0475 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9206
Biowin6 (MITI Non-Linear Model): 0.9652
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5238
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): 5.35 Pa (0.0401 mm Hg)
Log Koa (Koawin est ): 5.998
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.61E-007
Octanol/air (Koa) model: 2.44E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.03E-005
Mackay model : 4.49E-005
Octanol/air (Koa) model: 1.95E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.8894 E-12 cm3/molecule-sec
Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.139 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.26E-005 (Junge-Pankow, Mackay avg)
1.95E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 192.1 L/kg (MCI method)
Log Koc: 2.284 (MCI method)
Koc : 1901 L/kg (Kow method)
Log Koc: 3.279 (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 = 1.375 (BCF = 23.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1991 days (HL = 1.582 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.763 (BCF = 579.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.766 (BAF = 583.4)
log Kow used: 4.67 (estimated)
Volatilization from Water:
Henry LC: 0.00228 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.734 hours
Half-Life from Model Lake : 132.8 hours (5.531 days)
Removal In Wastewater Treatment:
Total removal: 75.71 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 56.02 percent
Total to Air: 19.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.11 6.28 1000
Water 35.1 360 1000
Soil 61.4 720 1000
Sediment 0.324 3.24e+003 0
Persistence Time: 187 hr