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CAS Num: 068213-87-6
SMILES : O=CCOCC=C(CCC=C(C)C)C
CHEM : Acetaldehyde, (3,7-dimethyl-2,6-octadienyl)oxy -
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 3.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 271.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00859 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.15 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 89.53
log Kow used: 3.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2252.7 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.76E-005 atm-m3/mole (7.86E+000 Pa-m3/mole)
Group Method: 5.48E-006 atm-m3/mole (5.55E-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: 2.478E-005 atm-m3/mole (2.511E+000 Pa-m3/mole)
VP: 0.00859 mm Hg (source: MPBPVP)
WS: 89.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.17 (KowWin est)
Log Kaw used: -2.499 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.669
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5914
Biowin2 (Non-Linear Model) : 0.9815
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7790 (weeks )
Biowin4 (Primary Survey Model) : 3.7514 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7523
Biowin6 (MITI Non-Linear Model): 0.7906
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4196
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): 1.18 Pa (0.00883 mm Hg)
Log Koa (Koawin est ): 5.669
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E-006
Octanol/air (Koa) model: 1.15E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.2E-005
Mackay model : 0.000204
Octanol/air (Koa) model: 9.16E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.5491 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.523 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000148 (Junge-Pankow, Mackay avg)
9.16E-006 (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 : 228.4 L/kg (Kow method)
Log Koc: 2.359 (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 = 1.759 (BCF = 57.43 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1871 days (HL = 1.539 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.102 (BCF = 126.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.102 (BAF = 126.5)
log Kow used: 3.17 (estimated)
Volatilization from Water:
Henry LC: 7.76E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12 hours
Half-Life from Model Lake : 248.4 hours (10.35 days)
Removal In Wastewater Treatment:
Total removal: 10.94 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 7.14 percent
Total to Air: 3.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0486 0.245 1000
Water 31.9 360 1000
Soil 68 720 1000
Sediment 0.111 3.24e+003 0
Persistence Time: 337 hr