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CAS Number: 106-72-9
SMILES : O=CC(CCC=C(C)C)C
CHEM : 5-Heptenal, 2,6-dimethyl-
MOL FOR: C9 H16 O1
MOL WT : 140.23
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 184.94 (Adapted Stein & Brown method)
Melting Pt (deg C): -39.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.759 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 101 (Mean VP of Antoine & Grain methods)
BP (exp database): 120.05 @ 99.8 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 212
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1609.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aldehydes (Mono)
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.12E-004 atm-m3/mole (5.19E+001 Pa-m3/mole)
Group Method: 2.39E-004 atm-m3/mole (2.42E+001 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: 6.606E-004 atm-m3/mole (6.693E+001 Pa-m3/mole)
VP: 0.759 mm Hg (source: MPBPVP)
WS: 212 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -1.679 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9654
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9116 (weeks )
Biowin4 (Primary Survey Model) : 3.8421 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7619
Biowin6 (MITI Non-Linear Model): 0.8877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5325
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): 92 Pa (0.69 mm Hg)
Log Koa (Koawin est ): 4.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.26E-008
Octanol/air (Koa) model: 1.29E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.18E-006
Mackay model : 2.61E-006
Octanol/air (Koa) model: 1.03E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.8812 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.108 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.89E-006 (Junge-Pankow, Mackay avg)
1.03E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 26.69 L/kg (MCI method)
Log Koc: 1.426 (MCI method)
Koc : 238.4 L/kg (Kow method)
Log Koc: 2.377 (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 = 1.672 (BCF = 47.04 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0247 days (HL = 0.9447 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.952 (BCF = 89.64)
Log BAF Arnot-Gobas method (upper trophic) = 1.953 (BAF = 89.64)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 0.000239 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.109 hours
Half-Life from Model Lake : 144.1 hours (6.005 days)
Removal In Wastewater Treatment:
Total removal: 15.43 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.58 percent
Total to Air: 9.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.182 0.496 1000
Water 38.2 360 1000
Soil 61.5 720 1000
Sediment 0.112 3.24e+003 0
Persistence Time: 234 hr