This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 896447-13-5
SMILES : CCCCCCOC(CCCCC)OCCC(C)C
CHEM : hexanal hexyl isoamyl acetal
MOL FOR: C17 H36 O2
MOL WT : 272.48
------------------------------ 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) = 6.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00229 (Modified Grain method)
VP (Pa, 25 deg C) : 0.305 (Modified Grain method)
Subcooled liquid VP: 0.00271 mm Hg (25 deg C, Mod-Grain method)
: 0.361 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.04657
log Kow used: 6.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.17331 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-003 atm-m3/mole (2.71E+002 Pa-m3/mole)
Group Method: 5.35E-003 atm-m3/mole (5.42E+002 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: 1.763E-002 atm-m3/mole (1.786E+003 Pa-m3/mole)
VP: 0.00229 mm Hg (source: MPBPVP)
WS: 0.0466 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.53 (KowWin est)
Log Kaw used: -0.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1400
Biowin2 (Non-Linear Model) : 0.0174
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1764 (weeks )
Biowin4 (Primary Survey Model) : 3.9733 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3483
Biowin6 (MITI Non-Linear Model): 0.2785
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6780
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): 0.361 Pa (0.00271 mm Hg)
Log Koa (Koawin est ): 7.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.3E-006
Octanol/air (Koa) model: 7.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0003
Mackay model : 0.000664
Octanol/air (Koa) model: 0.000609
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.2090 E-12 cm3/molecule-sec
Half-Life = 0.248 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.970 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000482 (Junge-Pankow, Mackay avg)
0.000609 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4504 L/kg (MCI method)
Log Koc: 3.654 (MCI method)
Koc : 2.269E+004 L/kg (Kow method)
Log Koc: 4.356 (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 = 2.604 (BCF = 401.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6580 days (HL = 4.55 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.025 (BCF = 1059)
Log BAF Arnot-Gobas method (upper trophic) = 3.630 (BAF = 4268)
log Kow used: 6.53 (estimated)
Volatilization from Water:
Henry LC: 0.00267 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.046 hours
Half-Life from Model Lake : 160.7 hours (6.697 days)
Removal In Wastewater Treatment:
Total removal: 93.57 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.20 percent
Total to Air: 0.60 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.999 5.94 1000
Water 17.4 360 1000
Soil 79.6 720 1000
Sediment 2.07 3.24e+003 0
Persistence Time: 393 hr