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CAS Num: 072927-85-6
SMILES : O=CCOC(C(C(C(C12)C=C3)C3)C1)C2
CHEM : Acetaldehyde, [(3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-inden-6-yl)oxy
]-
MOL FOR: C12 H16 O2
MOL WT : 192.26
------------------------------ 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) = 1.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 272.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00463 (Modified Grain method)
VP (Pa, 25 deg C) : 0.617 (Modified Grain method)
Subcooled liquid VP: 0.00822 mm Hg (25 deg C, Mod-Grain method)
: 1.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2306
log Kow used: 1.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1029.6 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.43E-006 atm-m3/mole (5.50E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 5.079E-007 atm-m3/mole (5.147E-002 Pa-m3/mole)
VP: 0.00463 mm Hg (source: MPBPVP)
WS: 2.31E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.54 (KowWin est)
Log Kaw used: -3.654 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.194
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5933
Biowin2 (Non-Linear Model) : 0.9825
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7880 (weeks )
Biowin4 (Primary Survey Model) : 3.7573 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7362
Biowin6 (MITI Non-Linear Model): 0.5401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4176
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): 1.1 Pa (0.00822 mm Hg)
Log Koa (Koawin est ): 5.194
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.74E-006
Octanol/air (Koa) model: 3.84E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.89E-005
Mackay model : 0.000219
Octanol/air (Koa) model: 3.07E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.0610 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.923 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.000159 (Junge-Pankow, Mackay avg)
3.07E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 52.43 L/kg (MCI method)
Log Koc: 1.720 (MCI method)
Koc : 28.64 L/kg (Kow method)
Log Koc: 1.457 (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 = 0.685 (BCF = 4.839 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1114 days (HL = 0.7737 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.650 (BCF = 4.467)
Log BAF Arnot-Gobas method (upper trophic) = 0.650 (BAF = 4.467)
log Kow used: 1.54 (estimated)
Volatilization from Water:
Henry LC: 5.43E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 150.9 hours (6.288 days)
Half-Life from Model Lake : 1763 hours (73.44 days)
Removal In Wastewater Treatment:
Total removal: 2.29 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.89 percent
Total to Air: 0.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.096 0.788 1000
Water 30.8 360 1000
Soil 69 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 414 hr