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CAS Num: 030310-41-9
SMILES : O(C(c(cccc1)c1)CC(C2)=C)C2C
CHEM : 2H-Pyran, tetrahydro-2-methyl-4-methylene-6-phenyl-
MOL FOR: C13 H16 O1
MOL WT : 188.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 267.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00814 (Modified Grain method)
VP (Pa, 25 deg C) : 1.09 (Modified Grain method)
Subcooled liquid VP: 0.0106 mm Hg (25 deg C, Mod-Grain method)
: 1.42 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 23.85
log Kow used: 3.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 49.643 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.11E-004 atm-m3/mole (1.13E+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: 8.455E-005 atm-m3/mole (8.567E+000 Pa-m3/mole)
VP: 0.00814 mm Hg (source: MPBPVP)
WS: 23.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.89 (KowWin est)
Log Kaw used: -2.343 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.233
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4386
Biowin2 (Non-Linear Model) : 0.2150
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7965 (weeks )
Biowin4 (Primary Survey Model) : 3.5713 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2495
Biowin6 (MITI Non-Linear Model): 0.1501
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0742
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): 1.41 Pa (0.0106 mm Hg)
Log Koa (Koawin est ): 6.233
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E-006
Octanol/air (Koa) model: 4.2E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.67E-005
Mackay model : 0.00017
Octanol/air (Koa) model: 3.36E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 87.6025 E-12 cm3/molecule-sec
Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.465 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Fraction sorbed to airborne particulates (phi):
0.000123 (Junge-Pankow, Mackay avg)
3.36E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1774 L/kg (MCI method)
Log Koc: 3.249 (MCI method)
Koc : 968.7 L/kg (Kow method)
Log Koc: 2.986 (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 v3.00):
Log BCF from regression-based method = 2.234 (BCF = 171.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3614 days (HL = 0.4351 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.178 (BCF = 150.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.178 (BAF = 150.5)
log Kow used: 3.89 (estimated)
Volatilization from Water:
Henry LC: 0.000111 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.638 hours
Half-Life from Model Lake : 209.3 hours (8.72 days)
Removal In Wastewater Treatment:
Total removal: 28.76 percent
Total biodegradation: 0.27 percent
Total sludge adsorption: 24.49 percent
Total to Air: 4.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.336 2.6 1000
Water 20.7 360 1000
Soil 77.8 720 1000
Sediment 1.21 3.24e+003 0
Persistence Time: 437 hr