SMILES : CC1OC(OC1)C(C)CCC=C(C)C
CHEM : 1,3-Dioxolane, 2-(1,5-dimethyl-4-hexenyl)-4-methyl-
CAS NUM: 074094-63-6
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 3.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 243.84 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0603 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 28.93
log Kow used: 3.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 221.54 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.97E-004 atm-m3/mole
Group Method: 4.15E-005 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 5.439E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.73 (KowWin est)
Log Kaw used: -1.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.646
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0416
Biowin2 (Non-Linear Model) : 0.0013
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7436 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5421 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2257
Biowin6 (MITI Non-Linear Model): 0.0711
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2252
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 7.77 Pa (0.0583 mm Hg)
Log Koa (Koawin est ): 5.646
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.86E-007
Octanol/air (Koa) model: 1.09E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.39E-005
Mackay model : 3.09E-005
Octanol/air (Koa) model: 8.69E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.3936 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.142 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): 2.24E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 39.82
Log Koc: 1.600
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 = 2.175 (BCF = 149.5)
log Kow used: 3.73 (estimated)
Volatilization from Water:
Henry LC: 0.000297 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.279 hours
Half-Life from Model Lake : 164 hours (6.835 days)
Removal In Wastewater Treatment:
Total removal: 28.27 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 18.19 percent
Total to Air: 9.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0385 0.5 1000
Water 11.6 900 1000
Soil 87 1.8e+003 1000
Sediment 1.44 8.1e+003 0
Persistence Time: 927 hr