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CAS Number: 68909-04-6
SMILES : CC(CCCC(C)(O)C)CC=C(C(=O))C(CCCC(C)(O)C)C
CHEM : Octanal, 7-hydroxy-3,7-dimethyl-, distn. residue distillates
MOL FOR: C20 H38 O3
MOL WT : 326.52
------------------------------ 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) = 5.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 395.63 (Adapted Stein & Brown method)
Melting Pt (deg C): 132.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.95E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 1.19E-006 (Modified Grain method)
Subcooled liquid VP: 1.06E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.1352
log Kow used: 5.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27.809 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.24E-009 atm-m3/mole (8.34E-004 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: 2.844E-008 atm-m3/mole (2.882E-003 Pa-m3/mole)
VP: 8.95E-009 mm Hg (source: MPBPVP)
WS: 0.135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.62 (KowWin est)
Log Kaw used: -6.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.093
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5089
Biowin2 (Non-Linear Model) : 0.8915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0757 (months )
Biowin4 (Primary Survey Model) : 3.2664 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5406
Biowin6 (MITI Non-Linear Model): 0.3996
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4105
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): 1.41E-005 Pa (1.06E-007 mm Hg)
Log Koa (Koawin est ): 12.093
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.212
Octanol/air (Koa) model: 0.304
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.885
Mackay model : 0.944
Octanol/air (Koa) model: 0.961
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.9590 E-12 cm3/molecule-sec
Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.835 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.915 (Junge-Pankow, Mackay avg)
0.961 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 63.6 L/kg (MCI method)
Log Koc: 1.803 (MCI method)
Koc : 958.3 L/kg (Kow method)
Log Koc: 2.982 (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 = 3.377 (BCF = 2382 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3597 days (HL = 2.289 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.932 (BCF = 855.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.978 (BAF = 949.8)
log Kow used: 5.62 (estimated)
Volatilization from Water:
Henry LC: 8.24E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.284E+005 hours (5350 days)
Half-Life from Model Lake : 1.401E+006 hours (5.837E+004 days)
Removal In Wastewater Treatment:
Total removal: 89.62 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.86 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0865 3.17 1000
Water 23.9 1.44e+003 1000
Soil 75.9 2.88e+003 1000
Sediment 0.119 1.3e+004 0
Persistence Time: 1.36e+003 hr