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CAS Num: 041816-03-9
SMILES : O(C1(C(C(C(C23)CC=C4C)C4)C3)C2)C1C
CHEM : Spiro[1,4-methanonaphthalene-2(1H),2 -oxirane], 3,4,4a,5,8,8a-hexahyd
ro-3 ,7-dimethyl-
MOL FOR: C14 H20 O1
MOL WT : 204.31
------------------------------ 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) = 3.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 260.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.16 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0128 (Modified Grain method)
VP (Pa, 25 deg C) : 1.71 (Modified Grain method)
Subcooled liquid VP: 0.0261 mm Hg (25 deg C, Mod-Grain method)
: 3.48 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.56
log Kow used: 3.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8.2998 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, mono
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.21E-004 atm-m3/mole (3.25E+001 Pa-m3/mole)
Group Method: 5.11E-006 atm-m3/mole (5.18E-001 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: 1.596E-004 atm-m3/mole (1.617E+001 Pa-m3/mole)
VP: 0.0128 mm Hg (source: MPBPVP)
WS: 21.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (KowWin est)
Log Kaw used: -1.882 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.732
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1190
Biowin2 (Non-Linear Model) : 0.0064
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5269 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3898 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3215
Biowin6 (MITI Non-Linear Model): 0.0621
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2709
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): 3.48 Pa (0.0261 mm Hg)
Log Koa (Koawin est ): 5.732
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.62E-007
Octanol/air (Koa) model: 1.32E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.11E-005
Mackay model : 6.9E-005
Octanol/air (Koa) model: 1.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 103.7887 E-12 cm3/molecule-sec
Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.237 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5E-005 (Junge-Pankow, Mackay avg)
1.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3050 L/kg (MCI method)
Log Koc: 3.484 (MCI method)
Koc : 920.6 L/kg (Kow method)
Log Koc: 2.964 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 4.964E-002 L/mol-sec
Ka Half-Life at pH 7: 4.425 years
(Total Ka applies to epoxide(s) only)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.205 (BCF = 160.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6995 days (HL = 5.006 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.737 (BCF = 545.3)
Log BAF Arnot-Gobas method (upper trophic) = 2.740 (BAF = 549.7)
log Kow used: 3.85 (estimated)
Volatilization from Water:
Henry LC: 0.000321 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.066 hours
Half-Life from Model Lake : 164.2 hours (6.842 days)
Removal In Wastewater Treatment:
Total removal: 32.39 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 22.23 percent
Total to Air: 9.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0384 0.508 1000
Water 11.1 900 1000
Soil 86.9 1.8e+003 1000
Sediment 1.94 8.1e+003 0
Persistence Time: 943 hr