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CAS Number: 165191-91-3
SMILES : CCCCCCCC1(OCC(O1)C)C
CHEM : 2-heptyl-2,4-dimethyl-1,3-dioxolane
MOL FOR: C12 H24 O2
MOL WT : 200.32
------------------------------ 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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 244.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0484 (Modified Grain method)
VP (Pa, 25 deg C) : 6.45 (Modified Grain method)
Subcooled liquid VP: 0.0563 mm Hg (25 deg C, Mod-Grain method)
: 7.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.82
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.099 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.86E-004 atm-m3/mole (2.89E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.647E-003 atm-m3/mole (2.682E+002 Pa-m3/mole)
VP: 0.0484 mm Hg (source: MPBPVP)
WS: 4.82 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -1.932 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.562
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1180
Biowin2 (Non-Linear Model) : 0.0014
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8254 (weeks )
Biowin4 (Primary Survey Model) : 3.6549 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5166
Biowin6 (MITI Non-Linear Model): 0.4181
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4937
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): 7.51 Pa (0.0563 mm Hg)
Log Koa (Koawin est ): 6.562
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4E-007
Octanol/air (Koa) model: 8.95E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.44E-005
Mackay model : 3.2E-005
Octanol/air (Koa) model: 7.16E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.4332 E-12 cm3/molecule-sec
Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.047 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.32E-005 (Junge-Pankow, Mackay avg)
7.16E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 213.5 L/kg (MCI method)
Log Koc: 2.329 (MCI method)
Koc : 2018 L/kg (Kow method)
Log Koc: 3.305 (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 = 2.724 (BCF = 529.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0516 days (HL = 1.126 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.630 (BCF = 426.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.631 (BAF = 427.7)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 0.000286 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.342 hours
Half-Life from Model Lake : 166 hours (6.918 days)
Removal In Wastewater Treatment:
Total removal: 65.11 percent
Total biodegradation: 0.54 percent
Total sludge adsorption: 60.39 percent
Total to Air: 4.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.78 10.1 1000
Water 22.6 360 1000
Soil 75.4 720 1000
Sediment 0.226 3.24e+003 0
Persistence Time: 359 hr