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CAS Number: 49763-69-1
SMILES : O=Cc(ccc(c1)CCCCCC)c1
CHEM : Benzaldehyde, 4-hexyl-
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ 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) = 4.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 289.42 (Adapted Stein & Brown method)
Melting Pt (deg C): 49.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00203 (Modified Grain method)
VP (Pa, 25 deg C) : 0.27 (Modified Grain method)
Subcooled liquid VP: 0.00342 mm Hg (25 deg C, Mod-Grain method)
: 0.456 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4.626
log Kow used: 4.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.6641 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.11E-005 atm-m3/mole (6.19E+000 Pa-m3/mole)
Group Method: 1.86E-004 atm-m3/mole (1.88E+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: 1.099E-004 atm-m3/mole (1.113E+001 Pa-m3/mole)
VP: 0.00203 mm Hg (source: MPBPVP)
WS: 4.63 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.71 (KowWin est)
Log Kaw used: -2.602 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.312
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1047
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0245 (weeks )
Biowin4 (Primary Survey Model) : 3.9704 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7327
Biowin6 (MITI Non-Linear Model): 0.8664
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1618
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): 0.456 Pa (0.00342 mm Hg)
Log Koa (Koawin est ): 7.312
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.58E-006
Octanol/air (Koa) model: 5.04E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000238
Mackay model : 0.000526
Octanol/air (Koa) model: 0.000403
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.1776 E-12 cm3/molecule-sec
Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.098 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000382 (Junge-Pankow, Mackay avg)
0.000403 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 374.3 L/kg (MCI method)
Log Koc: 2.573 (MCI method)
Koc : 2000 L/kg (Kow method)
Log Koc: 3.301 (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 = 2.777 (BCF = 597.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5253 days (HL = 3.352 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.036 (BCF = 1088)
Log BAF Arnot-Gobas method (upper trophic) = 3.049 (BAF = 1118)
log Kow used: 4.71 (estimated)
Volatilization from Water:
Henry LC: 0.000186 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.75 hours
Half-Life from Model Lake : 178.4 hours (7.433 days)
Removal In Wastewater Treatment:
Total removal: 67.85 percent
Total biodegradation: 0.58 percent
Total sludge adsorption: 64.70 percent
Total to Air: 2.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.44 10.2 1000
Water 21.3 360 1000
Soil 76.9 720 1000
Sediment 0.33 3.24e+003 0
Persistence Time: 403 hr