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CAS Number: 96-09-3
SMILES : O(C1c(cccc2)c2)C1
CHEM : Oxirane, phenyl-
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ 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) = 1.59
Log Kow (Exper. database match) = 1.61
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 179.24 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.484 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 64.5 (Mean VP of Antoine & Grain methods)
MP (exp database): -35.6 deg C
BP (exp database): 194.1 deg C
VP (exp database): 3.00E-01 mm Hg (4.00E+001 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4228
log Kow used: 1.61 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 3000 mg/L (20 deg C)
Exper. Ref: LAPKIN,M (1965)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3349 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.70E-006 atm-m3/mole (9.83E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 1.58E-05 atm-m3/mole (1.60E+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: 1.810E-005 atm-m3/mole (1.834E+000 Pa-m3/mole)
VP: 0.484 mm Hg (source: MPBPVP)
WS: 4.23E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.61 (exp database)
Log Kaw used: -3.190 (exp database)
Log Koa (KOAWIN v1.10 estimate): 4.800
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4711
Biowin2 (Non-Linear Model) : 0.4188
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9470 (weeks )
Biowin4 (Primary Survey Model) : 3.6695 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4072
Biowin6 (MITI Non-Linear Model): 0.5124
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2329
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): 40 Pa (0.3 mm Hg)
Log Koa (Koawin est ): 4.800
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.5E-008
Octanol/air (Koa) model: 1.55E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.71E-006
Mackay model : 6E-006
Octanol/air (Koa) model: 1.24E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0572 E-12 cm3/molecule-sec
Half-Life = 2.115 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.380 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.35E-006 (Junge-Pankow, Mackay avg)
1.24E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 113.9 L/kg (MCI method)
Log Koc: 2.056 (MCI method)
Koc : 53.09 L/kg (Kow method)
Log Koc: 1.725 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 8.945E+000 L/mol-sec
Ka Half-Life at pH 7: 8.968 days
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.729 (BCF = 5.361 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4393 days (HL = 0.03636 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.492 (BCF = 3.108)
Log BAF Arnot-Gobas method (upper trophic) = 0.492 (BAF = 3.108)
log Kow used: 1.61 (expkow database)
Volatilization from Water:
Henry LC: 1.58E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 41.74 hours (1.739 days)
Half-Life from Model Lake : 547.2 hours (22.8 days)
Removal In Wastewater Treatment:
Total removal: 2.87 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.90 percent
Total to Air: 0.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.36 50.8 1000
Water 26.7 360 1000
Soil 69.7 720 1000
Sediment 0.17 3.24e+003 0
Persistence Time: 445 hr