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CAS Number: 3613-33-0
SMILES : O=CCC(CCCC(OCC)(C)C)C
CHEM : Octanal, 7-ethoxy-3,7-dimethyl-
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 242.70 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0401 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.35 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 65.74
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 717.43 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.02E-005 atm-m3/mole (1.03E+000 Pa-m3/mole)
Group Method: 2.62E-006 atm-m3/mole (2.66E-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: 1.608E-004 atm-m3/mole (1.629E+001 Pa-m3/mole)
VP: 0.0401 mm Hg (source: MPBPVP)
WS: 65.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -3.380 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.680
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4055
Biowin2 (Non-Linear Model) : 0.8995
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5580 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5922 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7947
Biowin6 (MITI Non-Linear Model): 0.8703
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0130
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.16 Pa (0.0387 mm Hg)
Log Koa (Koawin est ): 6.680
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.81E-007
Octanol/air (Koa) model: 1.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.1E-005
Mackay model : 4.65E-005
Octanol/air (Koa) model: 9.4E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 45.0674 E-12 cm3/molecule-sec
Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
3.38E-005 (Junge-Pankow, Mackay avg)
9.4E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.1 L/kg (MCI method)
Log Koc: 1.520 (MCI method)
Koc : 269.5 L/kg (Kow method)
Log Koc: 2.431 (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 v3.01):
Log BCF from regression-based method = 1.847 (BCF = 70.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2004 days (HL = 0.6304 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.070 (BCF = 117.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.070 (BAF = 117.6)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 317.7 hours (13.24 days)
Half-Life from Model Lake : 3585 hours (149.4 days)
Removal In Wastewater Treatment:
Total removal: 9.35 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.06 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.364 5.7 1000
Water 33.1 900 1000
Soil 66.4 1.8e+003 1000
Sediment 0.115 8.1e+003 0
Persistence Time: 757 hr