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CAS Number: 79507-83-8
SMILES : CC1(C(O1)C(=O)C(C)(C)C=C)C
CHEM :
MOL FOR: C10 H16 O2
MOL WT : 168.24
------------------------------ 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) = 2.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 195.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.631 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 84.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 208.5
log Kow used: 2.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9876.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Epoxides, mono
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.34E-006 atm-m3/mole (2.37E-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: 6.699E-004 atm-m3/mole (6.788E+001 Pa-m3/mole)
VP: 0.631 mm Hg (source: MPBPVP)
WS: 209 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.90 (KowWin est)
Log Kaw used: -4.019 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.919
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0409
Biowin2 (Non-Linear Model) : 0.0012
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3720 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2662 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4987
Biowin6 (MITI Non-Linear Model): 0.3158
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9809
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): 77.2 Pa (0.579 mm Hg)
Log Koa (Koawin est ): 6.919
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.89E-008
Octanol/air (Koa) model: 2.04E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.4E-006
Mackay model : 3.11E-006
Octanol/air (Koa) model: 0.000163
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9341 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.436 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
2.26E-006 (Junge-Pankow, Mackay avg)
0.000163 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 23.31 L/kg (MCI method)
Log Koc: 1.368 (MCI method)
Koc : 430.7 L/kg (Kow method)
Log Koc: 2.634 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 2.783E-005 L/mol-sec
Ka Half-Life at pH 7: 7890.634 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.581 (BCF = 38.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5873 days (HL = 0.2586 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.667 (BCF = 46.5)
Log BAF Arnot-Gobas method (upper trophic) = 1.667 (BAF = 46.5)
log Kow used: 2.90 (estimated)
Volatilization from Water:
Henry LC: 2.34E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 325.9 hours (13.58 days)
Half-Life from Model Lake : 3664 hours (152.6 days)
Removal In Wastewater Treatment:
Total removal: 5.05 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.80 percent
Total to Air: 0.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.547 8.4 1000
Water 36.2 900 1000
Soil 63.1 1.8e+003 1000
Sediment 0.109 8.1e+003 0
Persistence Time: 719 hr