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CAS Number: 629-90-3

SMILES : O=CCCCCCCCCCCCCCCCC

CHEM : heptadecanal

MOL FOR: C17 H34 O1

MOL WT : 254.46

------------------------------ 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) = 7.20

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 328.11 (Adapted Stein & Brown method)

Melting Pt (deg C): 64.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000345 (Modified Grain method)

VP (Pa, 25 deg C) : 0.046 (Modified Grain method)

MP (exp database): 36 deg C

Subcooled liquid VP: 0.000433 mm Hg (25 deg C, Mod-Grain method)

: 0.0578 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.01584

log Kow used: 7.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.024242 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 4.76E-003 atm-m3/mole (4.82E+002 Pa-m3/mole)

Group Method: 1.07E-002 atm-m3/mole (1.08E+003 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: 7.292E-003 atm-m3/mole (7.389E+002 Pa-m3/mole)

VP: 0.000345 mm Hg (source: MPBPVP)

WS: 0.0158 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 7.20 (KowWin est)

Log Kaw used: -0.711 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0195

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9575 (weeks )

Biowin4 (Primary Survey Model) : 3.9463 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1082

Biowin6 (MITI Non-Linear Model): 0.9877

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.9512

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): 0.0577 Pa (0.000433 mm Hg)

Log Koa (Koawin est ): 7.911

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 5.2E-005

Octanol/air (Koa) model: 2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00187

Mackay model : 0.00414

Octanol/air (Koa) model: 0.0016

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.3746 E-12 cm3/molecule-sec

Half-Life = 0.241 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.892 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00301 (Junge-Pankow, Mackay avg)

0.0016 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4386 L/kg (MCI method)

Log Koc: 3.642 (MCI method)

Koc : 4.768E+004 L/kg (Kow method)

Log Koc: 4.678 (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 = 3.429 (BCF = 2687 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9120 days (HL = 8.165 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 731.3)

Log BAF Arnot-Gobas method (upper trophic) = 4.367 (BAF = 2.327e+004)

log Kow used: 7.20 (estimated)

Volatilization from Water:

Henry LC: 0.0107 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.715 hours

Half-Life from Model Lake : 152.5 hours (6.353 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.72 percent

Total to Air: 0.50 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.26 5.78 1000

Water 23.6 360 1000

Soil 73.4 720 1000

Sediment 1.79 3.24e+003 0

Persistence Time: 330 hr

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