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CAS Number: 62458-61-1
SMILES : CC1(C=Cc2cc(c(cc2O1)OC)C=C)C
CHEM :
MOL FOR: C14 H16 O2
MOL WT : 216.28
------------------------------ 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) = 4.64
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 81.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000627 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0836 (Modified Grain method)
Subcooled liquid VP: 0.00218 mm Hg (25 deg C, Mod-Grain method)
: 0.291 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.934
log Kow used: 4.64 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.0834 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 : 4.55E-006 atm-m3/mole (4.61E-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: 4.536E-005 atm-m3/mole (4.596E+000 Pa-m3/mole)
VP: 0.000627 mm Hg (source: MPBPVP)
WS: 3.93 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.64 (KowWin est)
Log Kaw used: -3.730 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.370
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7245
Biowin2 (Non-Linear Model) : 0.9377
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3929 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5365 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5754
Biowin6 (MITI Non-Linear Model): 0.4421
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0607
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): 0.291 Pa (0.00218 mm Hg)
Log Koa (Koawin est ): 8.370
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.03E-005
Octanol/air (Koa) model: 5.75E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000373
Mackay model : 0.000825
Octanol/air (Koa) model: 0.00458
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 284.4816 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.071 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec
Half-Life = 0.273 Days (at 7E11 mol/cm3)
Half-Life = 6.549 Hrs
Fraction sorbed to airborne particulates (phi):
0.000599 (Junge-Pankow, Mackay avg)
0.00458 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1512 L/kg (MCI method)
Log Koc: 3.180 (MCI method)
Koc : 4013 L/kg (Kow method)
Log Koc: 3.603 (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 = 2.728 (BCF = 534.3 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7289 days (HL = 5.357 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.162 (BCF = 1452)
Log BAF Arnot-Gobas method (upper trophic) = 3.186 (BAF = 1534)
log Kow used: 4.64 (estimated)
Volatilization from Water:
Henry LC: 4.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 190.7 hours (7.947 days)
Half-Life from Model Lake : 2204 hours (91.84 days)
Removal In Wastewater Treatment:
Total removal: 63.19 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 62.53 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.037 0.793 1000
Water 17.7 900 1000
Soil 80.7 1.8e+003 1000
Sediment 1.5 8.1e+003 0
Persistence Time: 1.05e+003 hr