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CAS Number: 79894-05-6
SMILES : O=C1OCCC=CCCCCCCC1
CHEM :
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 3.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 326.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 3.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000461 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0614 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 56.18
log Kow used: 3.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 257.72 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-004 atm-m3/mole (8.82E+001 Pa-m3/mole)
Group Method: 7.56E-005 atm-m3/mole (7.66E+000 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: 2.119E-006 atm-m3/mole (2.147E-001 Pa-m3/mole)
VP: 0.000461 mm Hg (source: MPBPVP)
WS: 56.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.41 (KowWin est)
Log Kaw used: -1.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.858
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8283
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9056 (weeks )
Biowin4 (Primary Survey Model) : 3.7935 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6618
Biowin6 (MITI Non-Linear Model): 0.8162
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2192
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): 0.0615 Pa (0.000461 mm Hg)
Log Koa (Koawin est ): 4.858
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.88E-005
Octanol/air (Koa) model: 1.77E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00176
Mackay model : 0.00389
Octanol/air (Koa) model: 1.42E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.9571 E-12 cm3/molecule-sec
Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.889 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
0.00282 (Junge-Pankow, Mackay avg)
1.42E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 788.1 L/kg (MCI method)
Log Koc: 2.897 (MCI method)
Koc : 556.8 L/kg (Kow method)
Log Koc: 2.746 (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 v3.01):
Log BCF from regression-based method = 1.916 (BCF = 82.33 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6896 days (HL = 0.2044 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.814 (BCF = 65.1)
Log BAF Arnot-Gobas method (upper trophic) = 1.814 (BAF = 65.1)
log Kow used: 3.41 (estimated)
Volatilization from Water:
Henry LC: 7.56E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.28 hours
Half-Life from Model Lake : 251.4 hours (10.48 days)
Removal In Wastewater Treatment:
Total removal: 14.36 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.77 percent
Total to Air: 3.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.131 1.01 1000
Water 22.1 360 1000
Soil 77.2 720 1000
Sediment 0.636 3.24e+003 0
Persistence Time: 435 hr