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CAS Number: 65293-09-6
SMILES : C=C1C=CC(CC1)C(O)(C)C
CHEM :
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.20
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 211.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0373 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 448.1
log Kow used: 3.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1122.6 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.58E-006 atm-m3/mole (9.71E-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: 1.667E-005 atm-m3/mole (1.690E+000 Pa-m3/mole)
VP: 0.0373 mm Hg (source: MPBPVP)
WS: 448 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.20 (KowWin est)
Log Kaw used: -3.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.607
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4911
Biowin2 (Non-Linear Model) : 0.2939
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6506 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4747 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4043
Biowin6 (MITI Non-Linear Model): 0.2741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1520
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): 4.51 Pa (0.0338 mm Hg)
Log Koa (Koawin est ): 6.607
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.66E-007
Octanol/air (Koa) model: 9.93E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-005
Mackay model : 5.33E-005
Octanol/air (Koa) model: 7.94E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 154.8030 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.829 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 18.000000 E-17 cm3/molecule-sec
Half-Life = 0.064 Days (at 7E11 mol/cm3)
Half-Life = 1.528 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.86E-005 (Junge-Pankow, Mackay avg)
7.94E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 77.25 L/kg (MCI method)
Log Koc: 1.888 (MCI method)
Koc : 192.2 L/kg (Kow method)
Log Koc: 2.284 (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 = 1.775 (BCF = 59.61 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1531 days (HL = 0.7029 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.025 (BCF = 105.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.025 (BAF = 105.8)
log Kow used: 3.20 (estimated)
Volatilization from Water:
Henry LC: 9.58E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 76.67 hours (3.194 days)
Half-Life from Model Lake : 939.8 hours (39.16 days)
Removal In Wastewater Treatment:
Total removal: 8.28 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.64 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0515 0.795 1000
Water 26 900 1000
Soil 73.8 1.8e+003 1000
Sediment 0.146 8.1e+003 0
Persistence Time: 834 hr