SMILES : O=CCC(CCC=C(C)C)C
CHEM : 6-Octenal, 3,7-dimethyl-, (S)-
CAS NUM: 005949-05-3
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.53
Log Kow (Exper. database match) = 3.83
Exper. Ref: Griffin,S et al. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 205.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.254 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 207 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 38.94
log Kow used: 3.83 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 514.22 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.79E-004 atm-m3/mole
Group Method: 2.62E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.324E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.83 (exp database)
Log Kaw used: -1.557 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.387
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9587
Biowin2 (Non-Linear Model) : 0.9997
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8806 (weeks )
Biowin4 (Primary Survey Model) : 3.8218 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7696
Biowin6 (MITI Non-Linear Model): 0.8901
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5585
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): 31.1 Pa (0.233 mm Hg)
Log Koa (Koawin est ): 5.387
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-008
Octanol/air (Koa) model: 5.98E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-006
Mackay model : 7.73E-006
Octanol/air (Koa) model: 4.79E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.8289 E-12 cm3/molecule-sec
Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.062 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): 5.61E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 147.7
Log Koc: 2.169
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 = 2.249 (BCF = 177.5)
log Kow used: 3.83 (expkow database)
Volatilization from Water:
Henry LC: 0.000262 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.792 hours
Half-Life from Model Lake : 148.2 hours (6.177 days)
Removal In Wastewater Treatment:
Total removal: 30.44 percent
Total biodegradation: 0.24 percent
Total sludge adsorption: 21.67 percent
Total to Air: 8.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.073 0.492 1000
Water 18.6 360 1000
Soil 79.7 720 1000
Sediment 1.64 3.24e+003 0
Persistence Time: 425 hr