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CAS Number: 109710-36-3
SMILES : CCC(CCC(=O))O
CHEM : 4-hydroxyhexanal
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 192.82 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.113 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.01e+005
log Kow used: 0.26 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.6388e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.70E-009 atm-m3/mole (7.81E-004 Pa-m3/mole)
Group Method: 4.55E-009 atm-m3/mole (4.62E-004 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: 8.593E-008 atm-m3/mole (8.706E-003 Pa-m3/mole)
VP: 0.113 mm Hg (source: MPBPVP)
WS: 2.01E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.26 (KowWin est)
Log Kaw used: -6.502 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.762
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1356
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1248 (weeks )
Biowin4 (Primary Survey Model) : 4.0062 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.0371
Biowin6 (MITI Non-Linear Model): 0.9841
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.9240
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): 13.5 Pa (0.101 mm Hg)
Log Koa (Koawin est ): 6.762
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-007
Octanol/air (Koa) model: 1.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-006
Mackay model : 1.78E-005
Octanol/air (Koa) model: 0.000114
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.8306 E-12 cm3/molecule-sec
Half-Life = 0.283 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.393 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.29E-005 (Junge-Pankow, Mackay avg)
0.000114 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 2.68 L/kg (Kow method)
Log Koc: 0.428 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4436 days (HL = 0.03601 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.003 (BCF = 1.007)
Log BAF Arnot-Gobas method (upper trophic) = 0.003 (BAF = 1.007)
log Kow used: 0.26 (estimated)
Volatilization from Water:
Henry LC: 4.55E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.387E+005 hours (5779 days)
Half-Life from Model Lake : 1.513E+006 hours (6.304E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.0943 6.78 1000
Water 38.7 360 1000
Soil 61.2 720 1000
Sediment 0.0724 3.24e+003 0
Persistence Time: 548 hr