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CAS Num: 007492-67-3
SMILES : O=CCOCCC(CCC=C(C)C)C
CHEM : Acetaldehyde, (3,7-dimethyl-6-octenyl)oxy -
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 3.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0153 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.04 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 73.94
log Kow used: 3.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1049.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.48E-005 atm-m3/mole (7.57E+000 Pa-m3/mole)
Group Method: 1.04E-005 atm-m3/mole (1.06E+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: 5.399E-005 atm-m3/mole (5.471E+000 Pa-m3/mole)
VP: 0.0153 mm Hg (source: MPBPVP)
WS: 73.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.26 (KowWin est)
Log Kaw used: -2.515 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.775
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5904
Biowin2 (Non-Linear Model) : 0.9810
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7746 (weeks )
Biowin4 (Primary Survey Model) : 3.7485 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7389
Biowin6 (MITI Non-Linear Model): 0.8280
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3533
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): 2.04 Pa (0.0153 mm Hg)
Log Koa (Koawin est ): 5.775
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.47E-006
Octanol/air (Koa) model: 1.46E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.31E-005
Mackay model : 0.000118
Octanol/air (Koa) model: 1.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 167.2109 E-12 cm3/molecule-sec
Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.768 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
8.54E-005 (Junge-Pankow, Mackay avg)
1.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 39.58 L/kg (MCI method)
Log Koc: 1.597 (MCI method)
Koc : 256.1 L/kg (Kow method)
Log Koc: 2.408 (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 = 1.815 (BCF = 65.38 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0577 days (HL = 0.8756 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.098 (BCF = 125.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.098 (BAF = 125.4)
log Kow used: 3.26 (estimated)
Volatilization from Water:
Henry LC: 7.48E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.46 hours
Half-Life from Model Lake : 254 hours (10.58 days)
Removal In Wastewater Treatment:
Total removal: 11.95 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.31 percent
Total to Air: 3.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0881 0.452 1000
Water 31.9 360 1000
Soil 67.9 720 1000
Sediment 0.111 3.24e+003 0
Persistence Time: 339 hr