SMILES : O=CCCc(cccc1)c1
CHEM : Benzenepropanal
CAS NUM: 000104-53-0
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ EPI SUMMARY (v3.20) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.03
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 220.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0628 (Modified Grain method)
MP (exp database): 47 deg C
BP (exp database): 224 deg C
Subcooled liquid VP: 0.0998 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1624
log Kow used: 2.03 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1548.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.27E-006 atm-m3/mole
Group Method: 1.77E-006 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 6.827E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.03 (KowWin est)
Log Kaw used: -3.527 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.557
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1511
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8721 (weeks )
Biowin4 (Primary Survey Model) : 3.7871 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7592
Biowin6 (MITI Non-Linear Model): 0.9090
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6039
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): 13.3 Pa (0.0998 mm Hg)
Log Koa (Koawin est ): 5.557
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.25E-007
Octanol/air (Koa) model: 8.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.14E-006
Mackay model : 1.8E-005
Octanol/air (Koa) model: 7.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.1092 E-12 cm3/molecule-sec
Half-Life = 0.355 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.263 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.31E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 111.1
Log Koc: 2.046
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.865 (BCF = 7.335)
log Kow used: 2.03 (estimated)
Volatilization from Water:
Henry LC: 1.77E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 578.1 hours (24.09 days)
Half-Life from Model Lake : 4290 hours (178.7 days)
Removal In Wastewater Treatment:
Total removal: 2.37 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.18 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.884 8.52 1000
Water 31.3 360 1000
Soil 67.7 720 1000
Sediment 0.114 3.24e+003 0
Persistence Time: 421 hr