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CAS Number: 362467-67-2
SMILES : CC(C)CCc1cc2OCC(=O)COc2cc1
CHEM : 7-(3-methylbutyl)-1,5-benzodioxepin-3-one
MOL FOR: C14 H18 O3
MOL WT : 234.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.32
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 341.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 106.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.27E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00436 (Modified Grain method)
Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)
: 0.0274 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.876
log Kow used: 4.32 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 34.464 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.24E-007 atm-m3/mole (7.33E-002 Pa-m3/mole)
Group Method: 6.74E-005 atm-m3/mole (6.83E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.716E-006 atm-m3/mole (1.738E-001 Pa-m3/mole)
VP: 3.27E-005 mm Hg (source: MPBPVP)
WS: 5.88 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.32 (KowWin est)
Log Kaw used: -4.529 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.849
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9613
Biowin2 (Non-Linear Model) : 0.9866
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4678 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5732 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5313
Biowin6 (MITI Non-Linear Model): 0.5788
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1469
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): 0.0273 Pa (0.000205 mm Hg)
Log Koa (Koawin est ): 8.849
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00011
Octanol/air (Koa) model: 0.000173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00395
Mackay model : 0.0087
Octanol/air (Koa) model: 0.0137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 60.0498 E-12 cm3/molecule-sec
Half-Life = 0.178 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.137 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00633 (Junge-Pankow, Mackay avg)
0.0137 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 229.1 L/kg (MCI method)
Log Koc: 2.360 (MCI method)
Koc : 4188 L/kg (Kow method)
Log Koc: 3.622 (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 = 2.519 (BCF = 330.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0978 days (HL = 1.252 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.628 (BCF = 424.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.629 (BAF = 425.2)
log Kow used: 4.32 (estimated)
Volatilization from Water:
Henry LC: 7.24E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1239 hours (51.64 days)
Half-Life from Model Lake : 1.365E+004 hours (568.7 days)
Removal In Wastewater Treatment:
Total removal: 46.36 percent
Total biodegradation: 0.45 percent
Total sludge adsorption: 45.89 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.195 4.27 1000
Water 20.9 900 1000
Soil 78.6 1.8e+003 1000
Sediment 0.277 8.1e+003 0
Persistence Time: 990 hr