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CAS Number: 63128-04-1
SMILES : CC1CC=C(C2(C1(C)C)C=CC(O2)C)C
CHEM :
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.99
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 47.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0238 (Modified Grain method)
VP (Pa, 25 deg C) : 3.17 (Modified Grain method)
Subcooled liquid VP: 0.0385 mm Hg (25 deg C, Mod-Grain method)
: 5.13 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.213
log Kow used: 4.99 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.023 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 : 4.59E-003 atm-m3/mole (4.65E+002 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: 2.920E-003 atm-m3/mole (2.958E+002 Pa-m3/mole)
VP: 0.0238 mm Hg (source: MPBPVP)
WS: 2.21 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.99 (KowWin est)
Log Kaw used: -0.727 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.717
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0659
Biowin2 (Non-Linear Model) : 0.0011
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3103 (weeks-months)
Biowin4 (Primary Survey Model) : 3.2334 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3002
Biowin6 (MITI Non-Linear Model): 0.0705
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7492
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): 5.13 Pa (0.0385 mm Hg)
Log Koa (Koawin est ): 5.717
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.84E-007
Octanol/air (Koa) model: 1.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.11E-005
Mackay model : 4.68E-005
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 155.7627 E-12 cm3/molecule-sec
Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.824 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
3.39E-005 (Junge-Pankow, Mackay avg)
1.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2113 L/kg (MCI method)
Log Koc: 3.325 (MCI method)
Koc : 3932 L/kg (Kow method)
Log Koc: 3.595 (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 = 2.961 (BCF = 914.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1393 days (HL = 13.78 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.520 (BCF = 3314)
Log BAF Arnot-Gobas method (upper trophic) = 3.732 (BAF = 5391)
log Kow used: 4.99 (estimated)
Volatilization from Water:
Henry LC: 0.00459 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.649 hours
Half-Life from Model Lake : 138.4 hours (5.768 days)
Removal In Wastewater Treatment:
Total removal: 85.78 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 65.83 percent
Total to Air: 19.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.2 1.09 1000
Water 15.2 900 1000
Soil 82.7 1.8e+003 1000
Sediment 1.82 8.1e+003 0
Persistence Time: 532 hr