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: 28785-06-0
SMILES : O=Cc(ccc(c1)CCC)c1
CHEM : Benzaldehyde, 4-propyl-
MOL FOR: C10 H12 O1
MOL WT : 148.21
------------------------------ 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) = 3.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 239.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 18.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0478 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.38 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 132.2
log Kow used: 3.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 180.15 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.61E-005 atm-m3/mole (2.65E+000 Pa-m3/mole)
Group Method: 6.58E-005 atm-m3/mole (6.67E+000 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: 7.051E-005 atm-m3/mole (7.145E+000 Pa-m3/mole)
VP: 0.0478 mm Hg (source: MPBPVP)
WS: 132 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.24 (KowWin est)
Log Kaw used: -2.972 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.212
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0163
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8191 (weeks )
Biowin4 (Primary Survey Model) : 3.7620 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7096
Biowin6 (MITI Non-Linear Model): 0.8576
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4016
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): 6.11 Pa (0.0458 mm Hg)
Log Koa (Koawin est ): 6.212
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.91E-007
Octanol/air (Koa) model: 4E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.77E-005
Mackay model : 3.93E-005
Octanol/air (Koa) model: 3.2E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.9384 E-12 cm3/molecule-sec
Half-Life = 0.511 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.130 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.85E-005 (Junge-Pankow, Mackay avg)
3.2E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 61.83 L/kg (MCI method)
Log Koc: 1.791 (MCI method)
Koc : 307.6 L/kg (Kow method)
Log Koc: 2.488 (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 = 1.805 (BCF = 63.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0737 days (HL = 1.185 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.128 (BCF = 134.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.128 (BAF = 134.2)
log Kow used: 3.24 (estimated)
Volatilization from Water:
Henry LC: 6.58E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.07 hours
Half-Life from Model Lake : 233.8 hours (9.742 days)
Removal In Wastewater Treatment:
Total removal: 11.31 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 8.05 percent
Total to Air: 3.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.74 12.3 1000
Water 28.7 360 1000
Soil 69.4 720 1000
Sediment 0.125 3.24e+003 0
Persistence Time: 375 hr