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: 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