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CAS Number: 56058-69-6
SMILES : O1C(C)(C)CCC1C(C)=CC
CHEM :
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 182.33 (Adapted Stein & Brown method)
Melting Pt (deg C): -19.91 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.19 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 158 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 68.88
log Kow used: 3.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 851.57 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.79E-004 atm-m3/mole (4.86E+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: 3.506E-003 atm-m3/mole (3.553E+002 Pa-m3/mole)
VP: 1.19 mm Hg (source: MPBPVP)
WS: 68.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.54 (KowWin est)
Log Kaw used: -1.708 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1428
Biowin2 (Non-Linear Model) : 0.0129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6375 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4620 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3821
Biowin6 (MITI Non-Linear Model): 0.2340
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3478
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): 144 Pa (1.08 mm Hg)
Log Koa (Koawin est ): 5.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.08E-008
Octanol/air (Koa) model: 4.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.52E-007
Mackay model : 1.67E-006
Octanol/air (Koa) model: 3.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 100.9174 E-12 cm3/molecule-sec
Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.272 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):
1.21E-006 (Junge-Pankow, Mackay avg)
3.48E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.4 L/kg (MCI method)
Log Koc: 2.361 (MCI method)
Koc : 620.3 L/kg (Kow method)
Log Koc: 2.793 (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 = 2.003 (BCF = 100.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1181 days (HL = 1.312 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.343 (BCF = 220.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.343 (BAF = 220.2)
log Kow used: 3.54 (estimated)
Volatilization from Water:
Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.785 hours
Half-Life from Model Lake : 134.5 hours (5.605 days)
Removal In Wastewater Treatment:
Total removal: 28.14 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 12.69 percent
Total to Air: 15.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0891 0.511 1000
Water 19.2 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.254 8.1e+003 0
Persistence Time: 536 hr